Benzenemethanaminium, N,N-dimethyl-N-tetradecyl-, chloride (CED0169286)

Record Information
Version1.0
Creation Date2016-05-19 03:16:46 UTC
Update Date2026-05-14 19:58:36 UTC
Accession NumberCHEM010110
Identification
Common NameBenzenemethanaminium, N,N-dimethyl-N-tetradecyl-, chloride
ClassSmall Molecule
Description
Benzenemethanaminium, N,N-dimethyl-N-tetradecyl-, chloride is an organic compound with the chemical formula $\text{C}_{23}\text{H}_{42}\text{ClN}$ and an average molecular weight of 368.05 g/mol. Benzenemethanaminium, N,N-dimethyl-N-tetradecyl-, chloride belongs to the alkyldimethylbenzylammonium halides, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, this compound serves as a surfactant, biocide, and preservative. It is found in or released from 16 recorded sources across various sectors. Within the category of electrical and electronic equipment, it is associated with electric hearing aids, electric switches, electrically stimulated smoking devices, coils, conductors or conductive bodies characterised by the conductive materials, and four additional sources. Its presence in household cleaning and consumer products includes soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and non electric simulated smoking devices. Additionally, the compound is found in building and construction materials, specifically ceilings, and is used in food preservation within the food, food processing and cookware sector.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
AlpagelleKegg
BDTAMeSH
Benzyldimethyltetradecylammonium chlorideMeSH
Tetradecyldimethylbenzammonium chlorideMeSH
Tetradecyldimethylbenzylammonium fluorideMeSH
ZephiramineMeSH
Zephiramine alginateMeSH
Zephiramine bromideMeSH
Zephiramine chlorideMeSH
Zephiramine chloroiodoiodate (1-)MeSH
Zephiramine dichlorotriphenylstannate (1-)MeSH
Zephiramine dimethylcarbamodithioateMeSH
Zephiramine fluorideMeSH
Zephiramine iodideMeSH
Zephiramine tetrachlorodimethylstannate (2-) (2:1)MeSH
Zephiramine tetrachloromethylstannate (1-)MeSH
Zephiramine trichlorodimethylstannate (1-)MeSH
Zephiramine, (OC-6-21)-pentachloromethylstannate (2-) (2:1)MeSH
Zephiramine, (TB-5-11)-dichlorotricyclohexylstannate (1-)MeSH
BZK-C14MeSH
Chemical FormulaC23H42ClN
Average Molecular Mass368.050 g/mol
Monoisotopic Mass367.301 g/mol
CAS Registry Number139-08-2
IUPAC Namebenzyldimethyltetradecylazanium chloride
Traditional Namebenzyldimethyltetradecylazanium chloride
SMILES[Cl-].CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1
InChI IdentifierInChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1
InChI KeyOCBHHZMJRVXXQK-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyldimethylbenzylammonium chlorides. These are organic compounds consisting of a quaternary ammonium group substituted with a benzyl group, two methyl groups as well as an alkyl chain. These compounds also contain a chlorine ion and have the general structure R1[N+](CH3)(CH3)R2.[Cl-], where R1 = benzyl group and R2 = alkyl chain.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAlkyldimethylbenzylammonium halides
Direct ParentAlkyldimethylbenzylammonium chlorides
Alternative Parents
Substituents
  • Alkyldimethylbenzylammonium chloride
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility3.8e-06 g/LALOGPS
logP3.14ALOGPS
logP3.52ChemAxon
logS-8ALOGPS
pKa (Strongest Acidic)18.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity120.4 m³·mol⁻¹ChemAxon
Polarizability45.32 ųChemAxon
Number of Rings1ChemAxon
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 Spectrumsplash10-014i-1329000000-45417ae64505d8a797d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-5910000000-b3e36a2fbe94c6b6549aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9600000000-789f5915387c7d3173b7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0009000000-6652fc7ce020c2ecf12dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0927000000-8ccd5193c246b76e51f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-2930000000-aa664448e3bc5fc46b41Not 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
263.0Log mg/kg[150:470]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & 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
639Degreasing LeatherTextiles, leather & furnishingsNot Available
643HeadwearTextiles, 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 structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
Phospholipase C structureClick to view 3D structurePhospholipase CP09598Bacillus cereusPredicted (SEA)0.233548
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)9.809
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)247.016
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)201.941
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)92.2513
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)130.32
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)204.977
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)268.113
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)173.759
Ubiquitin-conjugating enzyme E2 N structureClick to view 3D structureUbiquitin-conjugating enzyme E2 NP61088HumansPredicted (SEA)1.16774
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)540.741
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)269.28
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)191.12
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)22.4984
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)293.569
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)345.417
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)922.747
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)502.517
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)56.4407
Click to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)12.378
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)11.2881
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)386.366
Click to view 3D structureBcl-2-related protein A1Q07440Mus musculusPredicted (SEA)4.67095
Concentrations
Not Available
External Links
DrugBank IDDBSALT002527
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 ID8755
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References