trimethyloctadecylammonium (CED0015386)

Record Information
Version1.0
Creation Date2016-06-03 12:58:13 UTC
Update Date2026-03-26 23:05:28 UTC
Accession NumberCHEM045238
Identification
Common Nametrimethyloctadecylammonium
ClassSmall Molecule
Description
trimethyloctadecylammonium belongs to the quaternary ammonium salts, a subclass of organonitrogen compounds within the organic compounds. This compound has the formula C21H46N and an average molecular weight of 312.61 g/mol. In industrial applications, trimethyloctadecylammonium serves multiple roles, functioning as a preservative, anti-static agent, stabilizing agent, and emulsifier. It is additionally utilized as a softener and conditioner. The compound is found in or released from 17 recorded sources. These include electrical and electronic equipment, specifically fixed capacitors, electrodes, electric switches, conductive bodies characterized by the conductive materials, coils, and their manufacture, along with four additional sources. It is present in household cleaning and consumer products, such as soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and tobacco smoke filters. Furthermore, it is associated with food, food processing and cookware, including food preservation and fermentation processes for beer. The compound is also found in indoor air, representing air, dust and atmospheric transport. The recorded exposure route for this substance is inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Stearyltrimethylammonium monomesylateMeSH
STMA-CMeSH
StearyltrimethylammoniumMeSH
Stearyltrimethylammonium dimethylphosphateMeSH
Stearyltrimethylammonium mononitrateMeSH
Stearyltrimethylammonium 1-methylethylsulfateMeSH
Stearyltrimethylammonium iodideMeSH
Stearyltrimethylammonium chlorideMeSH
Stearyltrimethylammonium tetrafluoroborate(1-)MeSH
Stearyltrimethylammonium octadecanoateMeSH
Stearyltrimethylammonium monoperchlorateMeSH
Stearyltrimethylammonium bromideMeSH
Stearyltrimethylammonium acetateMeSH
Stearyltrimethylammonium methylsulfateMeSH
Chemical FormulaC21H46N
Average Molecular Mass312.605 g/mol
Monoisotopic Mass312.362 g/mol
CAS Registry Number112-03-8
IUPAC Nametrimethyl(octadecyl)azanium
Traditional Nametrimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C
InChI IdentifierInChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1
InChI KeyPDSVZUAJOIQXRK-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.2e-06 g/LALOGPS
logP3.89ALOGPS
logP3.58ChemAxon
logS-7.9ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity114.19 m³·mol⁻¹ChemAxon
Polarizability45.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0159000000-8a4349be67b46e34f006Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ik9-5973000000-7ca92c6168983662e80aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0596-9440000000-3808b68dca98932ea1a5Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1160.0Log mg/kg[650:2100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
605Pest RepellantsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structureSolute carrier family 22 member 2Q9R0W2Rattus norvegicusPredicted (SEA)0.778492
Click to view 3D structureAcetylcholinesteraseP21836Mus musculusPredicted (SEA)48.1887
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)1.86838
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)220.002
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)82.3645
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)67.0282
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)144.488
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)84.3886
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)20.1629
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)9.26406
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)3.11397
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)207.857
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)79.2505
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)6.92858
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)23.1212
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)5.60514
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)5.29375
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)364.179
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)8.17417
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)18.7617
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)627.932
Phospholipase C structureClick to view 3D structurePhospholipase CP09598Bacillus cereusPredicted (SEA)10.2761
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)5.13805
Concentrations
Not Available
External Links
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID8156
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References