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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:04:48 UTC
Update Date2022-03-07 02:55:31 UTC
HMDB IDHMDB0037822
Secondary Accession Numbers
  • HMDB37822
Metabolite Identification
Common NameTridodecylamine
DescriptionTridodecylamine, also known as trilaurylamine, 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. Tridodecylamine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Tridodecylamine.
Structure
Data?1563863093
Synonyms
ValueSource
N,N-Didodceyl-1-dodecanamineChEBI
Tri-N-dodecylamineChEBI
Tridodecyl amineChEBI
TrilaurylamineChEBI
Adogen 360HMDB
Alamine 304HMDB
Armeen 3-12HMDB
Hydrogen ionophore IHMDB
N,N-Didodecyl-1-dodecanamineHMDB
N,N-Didodecyl-1-dodecanamine, 9ciHMDB
Proton ionophore IHMDB
Tri-N-dodecylamine hydrochlorideMeSH
Chemical FormulaC36H75N
Average Molecular Weight521.9874
Monoisotopic Molecular Weight521.589951405
IUPAC Nametridodecylamine
Traditional Nametridodecylamine
CAS Registry Number102-87-4
SMILES
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C36H75N/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3/h4-36H2,1-3H3
InChI KeySWZDQOUHBYYPJD-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point15.7 °CNot Available
Boiling Point544.61 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility7.1e-11 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP16.932 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.1e-06 g/LALOGPS
logP10.51ALOGPS
logP14.83ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity172.03 m³·mol⁻¹ChemAxon
Polarizability77.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+236.37731661259
DarkChem[M-H]-234.59531661259
DeepCCS[M+H]+234.73730932474
DeepCCS[M-H]-232.18730932474
DeepCCS[M-2H]-265.51930932474
DeepCCS[M+Na]+241.0830932474
AllCCS[M+H]+262.932859911
AllCCS[M+H-H2O]+262.232859911
AllCCS[M+NH4]+263.632859911
AllCCS[M+Na]+263.832859911
AllCCS[M-H]-240.832859911
AllCCS[M+Na-2H]-243.832859911
AllCCS[M+HCOO]-247.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TridodecylamineCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC3208.7Standard polar33892256
TridodecylamineCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC3478.8Standard non polar33892256
TridodecylamineCCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC3562.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tridodecylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-8409400000-bd8f4ed9e5887f77a1542017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 10V, Positive-QTOFsplash10-00di-0100090000-f10c21b491135e7a806d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 20V, Positive-QTOFsplash10-00di-6603890000-a5c94c1a2d2f70b56e1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 40V, Positive-QTOFsplash10-052f-9702600000-d754d3e073023fb599fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 10V, Negative-QTOFsplash10-00di-0000090000-560280684d53d2e9712f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 20V, Negative-QTOFsplash10-00di-0001090000-b53895ae73aa7e1466722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 40V, Negative-QTOFsplash10-0uyi-1905110000-f1e8ec0f1de02f6ad8632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 10V, Negative-QTOFsplash10-00di-0000090000-8e7920b75bfb3d76e4422021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 20V, Negative-QTOFsplash10-00di-0000090000-18a0728509b3ce2f3aaf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 40V, Negative-QTOFsplash10-0ufr-0117910000-0c18bd64c20dd715364e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 10V, Positive-QTOFsplash10-00di-0000090000-f77d166f52a5a968babd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 20V, Positive-QTOFsplash10-00di-5301490000-2350026d8b16723173f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridodecylamine 40V, Positive-QTOFsplash10-0a4l-9014100000-00eb192e5b83dc284dcc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016967
KNApSAcK IDNot Available
Chemspider ID7342
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7624
PDB IDNot Available
ChEBI ID134485
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1292381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .