Back to Compounds

Showing Compound 1-Methylnicotinamide iodide (FDB022639)

Record Information
Version1.0
Creation date2011-09-21 00:17:17 UTC
Update date2015-10-09 22:32:39 UTC
Primary IDFDB022639
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methylnicotinamide iodide
Description1-Methylnicotinamide iodide belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. 1-Methylnicotinamide iodide is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number6456-44-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-methyl-15-pyridine-3-carboxamidehmdb
1-Methylnicotinamide iodidehmdb
3-(aminocarbonyl)-1-methyl-Pyridiniumhmdb
3-(aminocarbonyl)-1-methyl-Pyridinium iodidehmdb
3-(Aminocarbonyl)-1-methylpyridiniumhmdb
3-carbamoyl-1-methyl-Pyridinium iodidehmdb
3-Carbamoyl-1-methylpyridinium iodidehmdb
N( 1)-Methylnicotinamidehmdb
N(1)-Methylnicotinamidehmdb
Nicotinamide methiodidehmdb
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP-3.4ALOGPS
logP-4.3ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.24ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.97 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.13 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H9IN2O
IUPAC name3-carbamoyl-1-methylpyridin-1-ium iodide
InChI IdentifierInChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
InChI KeyIWEIZMCTGMHCRE-UHFFFAOYSA-N
Isomeric SMILES[I-].C[N+]1=CC=CC(=C1)C(N)=O
Average Molecular Weight264.0636
Monoisotopic Molecular Weight263.97595634
Classification
Description Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentNicotinamides
Alternative Parents
Substituents
  • Nicotinamide
  • N-methylpyridinium
  • Pyridinium
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organic iodide salt
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-0090000000-8a849d5f3a81b282c1452012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00e9-0690000000-10024aab306482ece2742012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0089-0950000000-02f1d56bbd2d3bafbb382012-07-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-2d3cecce19cc8b7216382019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2190000000-903705d416bd9d2ce2192019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-9410000000-894ba2fc0518824caf9e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-7a61819bda712b0b450c2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-7069e8fa8e3b26c1f65e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-1940000000-a404b1b8a8d5f5be60332019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID72660
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01464
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference