Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2020-02-24 19:10:42 UTC
Primary IDFDB003223
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSolamine
DescriptionSolamine belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Solamine is a very strong basic compound (based on its pKa). Solamine has been detected, but not quantified in, fruits and potato. This could make solamine a potential biomarker for the consumption of these foods.
CAS Number17232-87-0
Structure
Thumb
Synonyms
SynonymSource
4,4'-Bis(dimethylamino)dibutylamine, 8ciHMDB
N'-[4-(dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine, 9ciHMDB
4,4'-Bis(dimethylamino)dibutylamine, 8CIdb_source
N'-[4-(Dimethylamino)butyl]-N,N-dimethyl-1,4-butanediamine, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility3.24 g/LALOGPS
logP1.44ALOGPS
logP1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)10.83ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area18.51 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity69.75 m³·mol⁻¹ChemAxon
Polarizability29.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H29N3
IUPAC name(4-{[4-(dimethylamino)butyl]amino}butyl)dimethylamine
InChI IdentifierInChI=1S/C12H29N3/c1-14(2)11-7-5-9-13-10-6-8-12-15(3)4/h13H,5-12H2,1-4H3
InChI KeyQUMHDXJIDPCZCB-UHFFFAOYSA-N
Isomeric SMILESCN(C)CCCCNCCCCN(C)C
Average Molecular Weight215.3788
Monoisotopic Molecular Weight215.236147943
Classification
Description belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Secondary amine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 66.92%; H 13.57%; N 19.51%DFC
Melting PointNot Available
Boiling PointBp10 80-90° (bath)DFC
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300000000-8bf56385a85d943f11d7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-862ad8ae18e5235c8d46JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxr-2930000000-c23a3e71c1c438e05e69JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9500000000-1c81a1f0b97d8e8c4c17JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-6cff1ca37982c26c5300JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1290000000-d94f6beef116642517d3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9500000000-e302e2244cc5f737c81aJSpectraViewer
ChemSpider ID476341
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID547280
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31202
CRC / DFC (Dictionary of Food Compounds) IDCTQ52-P:CTQ52-P
EAFUS IDNot Available
Dr. Duke IDSOLAMINE
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 / Bioactivities
DescriptorIDDefinitionReference
anti bacterial33282 A substance that kills or slows the growth of bacteria.CHEBI
anti viral22587 A substance that destroys or inhibits replication of viruses.CHEBI
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).