ALKYL(C12-18)DIMETHYLBENZYLAMMONIUM CHLORIDE

General Information

MaintermALKYL(C12-18)DIMETHYLBENZYLAMMONIUM CHLORIDE
CAS Reg.No.(or other ID)68391-01-5
Regnum 176.300

From www.fda.gov

Computed Descriptors

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2D Structure
CID8755
IUPAC Namebenzyl-dimethyl-tetradecylazanium;chloride
InChIInChI=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
Canonical SMILESCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
Molecular FormulaC23H42ClN
Wikipediamyristalkonium chloride

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight368.046
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count15
Complexity265.0
CACTVS Substructure Key Fingerprint A A A D c f B 6 A A A E A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H A A A A A A A D A D B G A Q y A I M A A A C A A i B C A A C C A A A g A A A I i A A I B I g I I C K A k R G E I A h g g A C I i A c Q g I A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area0.0
Monoisotopic Mass367.301
Exact Mass367.301
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count25
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassAlkyldimethylbenzylammonium halides
Intermediate Tree NodesNot available
Direct ParentAlkyldimethylbenzylammonium chlorides
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsAlkyldimethylbenzylammonium 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
DescriptionThis compound 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.

From ClassyFire