Showing Compound C.I. Acid Violet 49 (FDB011415)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:37 UTC

Update date

2015-07-20 22:40:18 UTC

Primary ID

FDB011415

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

C.I. Acid Violet 49

Description

C.I. Acid Violet 49 belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Based on a literature review very few articles have been published on C.I. Acid Violet 49.

CAS Number

1694-09-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulfonic acid	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonate	Generator
3-{[(4-{[4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene](4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)methyl}phenyl)(ethyl)amino]methyl}benzene-1-sulphonic acid	Generator
A.f. violet no 1	HMDB
a.f. violet no 1	biospider
A.F. violet no. 1	HMDB
A.F. Violet No. 1	biospider
Acid fast violet 5BN	HMDB
acid fast violet 5bn	biospider
Acid violet	HMDB

Showing 1 to 10 of 127 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.52	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.85 m³·mol⁻¹	ChemAxon
Polarizability	77.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C39H41N3O6S2

IUPAC name

3-{[(4-{[4-(dimethylamino)phenyl](4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)(ethyl)azaniumyl]methyl}benzene-1-sulfonate

InChI Identifier

InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)

InChI Key

IHZXTIBMKNSJCJ-UHFFFAOYSA-N

Isomeric SMILES

CCN(CC1=CC=CC(=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S([O-])(=O)=O

Average Molecular Weight

711.889

Monoisotopic Molecular Weight

711.243677439

Classification

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Benzylamine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic oxide
Organic nitrogen compound
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Industrial application:

Food and nutrition

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 65.80%; H 5.80%; N 5.90%; O 13.48%; S 9.01%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	C.I. Acid Violet 49, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-007p-3200139000-9ccc6eb7e8596a421164	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-32570385cdebf118cf14	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1000001900-df2c0849840003634e83	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gvo-2000009000-fd15413a266c2a4a897f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000900-fb560eaace21616c7c1a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000000900-f386d155d2731867bed5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-9000020200-47d27f4861eaaa396dd2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000004900-4f326c5b0587774c3820	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ec-3000019500-635a4fe58398b05dc2a6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fal-1502169100-b2d06179f71264a4221c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000000900-b7bb6084f763713598b9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w30-0100009300-d8e07d383ff9e87850f6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zgi-2200029100-d3bcf239329d941b8cef	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

3837707

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

4648096

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33385

CRC / DFC (Dictionary of Food Compounds) ID

GOG41-W:GOG41-W

EAFUS ID

1357

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound C.I. Acid Violet 49 (FDB011415)

Structure for FDB011415 (C.I. Acid Violet 49)