Quaternary ammonium compounds, tri-C(sub 8-10)-alkylmethyl-, chlorides (CHEM013221)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:08 UTC
Update Date2016-11-09 01:14:44 UTC
Accession NumberCHEM013221
Identification
Common NameQuaternary ammonium compounds, tri-C(sub 8-10)-alkylmethyl-, chlorides
ClassSmall Molecule
DescriptionAn organic chloride salt having methyltrioctylammonium as the cation.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Aliquat 336ChEBI
Methyltricaprylylammonium chlorideChEBI
Tricaprylmethylammonium chlorideChEBI
Tricaprylyl methyl ammonium chlorideChEBI
Trioctylmethylammonium chlorideChEBI
Trioctylmonomethylammonium chlorideChEBI
Trioctylmethylammonium iodideMeSH
Trioctylmethylammonium trifluoroacetateMeSH
TricaprylylmethylammoniumMeSH
TrioctylmethylammoniumMeSH
CapriquatMeSH
MethyltricaprylylammoniumMeSH
TOMAC saltMeSH
MTOATFA CPDMeSH
Methyltrioctylammonium chlorideMeSH
Chemical FormulaC25H54ClN
Average Molecular Mass404.160 g/mol
Monoisotopic Mass403.394 g/mol
CAS Registry Number63393-96-4
IUPAC Namemethyltrioctylazanium chloride
Traditional Nametrioctylmethylammonium chloride
SMILES[Cl-].CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
InChI IdentifierInChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
InChI KeyXKBGEWXEAPTVCK-UHFFFAOYSA-M
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 chloride salt
  • Organic salt
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.6e-06 g/LALOGPS
logP4.77ALOGPS
logP5.33ChemAxon
logS-8ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity132.73 m³·mol⁻¹ChemAxon
Polarizability53.42 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-4680cb3e6a7646f75cacSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3249800000-ebc8fac6c202fecd8903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-7956000000-ec0688809cc3ab048c84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-767dfd48ed481758f04aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0250900000-d1873fa1b5c189445606Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00bj-0951000000-1604da11f21ee3548facSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAliquat_336
Chemspider IDNot Available
ChEBI ID75286
PubChem Compound ID21218
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18583038
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18960803
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18961585