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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:37 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032229
Secondary Accession Numbers
  • HMDB32229
Metabolite Identification
Common NameDimethyl dialkyl ammonium chloride
DescriptionDimethyl dialkyl ammonium chloride, also known as dialkyldimethylammonium chloride, belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. Based on a literature review very few articles have been published on Dimethyl dialkyl ammonium chloride.
Structure
Data?1563862235
Synonyms
ValueSource
Dialkyldimethylammonium chlorideHMDB
Dimethyldialkylammonium chlorideHMDB
Chemical FormulaC35H74N
Average Molecular Weight508.9688
Monoisotopic Molecular Weight508.582126373
IUPAC Nameheptadecyl(hexadecyl)dimethylazanium
Traditional Nameheptadecyl(hexadecyl)dimethylazanium
CAS Registry Number8001-54-5
SMILES
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C35H74N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-35H2,1-4H3/q+1
InChI KeyVUHVIYBUEGOBMT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.0e-06 g/LALOGPS
logP7.81ALOGPS
logP9.79ChemAxon
logS-8.3ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity178.67 m³·mol⁻¹ChemAxon
Polarizability75.04 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
DeepCCS[M+H]+235.9230932474
DeepCCS[M-H]-233.3730932474
DeepCCS[M-2H]-267.50230932474
DeepCCS[M+Na]+242.85430932474
AllCCS[M+H]+267.832859911
AllCCS[M+H-H2O]+267.032859911
AllCCS[M+NH4]+268.532859911
AllCCS[M+Na]+268.732859911
AllCCS[M-H]-249.932859911
AllCCS[M+Na-2H]-252.132859911
AllCCS[M+HCOO]-254.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyl dialkyl ammonium chlorideCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC3298.0Standard polar33892256
Dimethyl dialkyl ammonium chlorideCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC3345.9Standard non polar33892256
Dimethyl dialkyl ammonium chlorideCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC3573.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl dialkyl ammonium chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-008i-0039700000-09baf5d648a923fb06b42017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl dialkyl ammonium chloride 10V, Positive-QTOFsplash10-0a4i-0024490000-7ccf1c51c2fc2abaebec2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl dialkyl ammonium chloride 20V, Positive-QTOFsplash10-0080-1189710000-4bee777a03d15fd0cea32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl dialkyl ammonium chloride 40V, Positive-QTOFsplash10-0573-2649400000-b19554da0cfd40c067d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl dialkyl ammonium chloride 10V, Positive-QTOFsplash10-0a4i-1035950000-8efaea0248ca2366950a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl dialkyl ammonium chloride 20V, Positive-QTOFsplash10-053r-6079710000-ca2c72f4e459c375b3d22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl dialkyl ammonium chloride 40V, Positive-QTOFsplash10-052f-9110000000-d5ba554bb766078d31cc2021-09-23Wishart 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 IDFDB009309
KNApSAcK IDNot Available
Chemspider ID21242878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24832093
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .