Quaternary ammonium compounds, C12-18-alkyl[(ethylphenyl)methyl]dimethyl, chlorides structure

3D Mol Similar

Quaternary ammonium compounds, C12-18-alkyl[(ethylphenyl)methyl]dimethyl, chlorides

: Iupac Name：(4-ethylphenyl)methyl-dimethyl-tetradecylazanium;chloride; CAS No.: 68956-79-6; Molecular Weight：396.1; Modify Date.: 2022-10-25 12:50

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1. Names and Identifiers

: 1.1 Name; Quaternary ammonium compounds, C12-18-alkyl[(ethylphenyl)methyl]dimethyl, chlorides; 1.2 Synonyms; (C12-18) Alkyldimethylethylbenzyl ammonium chloride aC12-18lkyl[(ethylphenyl)methyl]dimethyl, chlorides Alkyl(C12-C18) dimethyl ethylbenzyl ammonium chloride Alkylbenzyldimethylammonium chlorides, C12-18-alkyl[(ethylphenyl)methyl]dimethyl C12-18-alkyl[(ethylphenyl)methyl]dimethylammonium chlorides N-alkyldimethylethylbenzylammoniumchloride quaternary ammonium compounds, c12-18-alkyl[(ethylphenyl)methyl]dimethyl, chlor Quaternary ammonium compounds, C12-18-alkyl[(ethylphenyl)methyl]dimethyl, chlorides; View all

1.3 CAS No.: 68956-79-6

1.4 CID: 10157558

1.5 EINECS(EC#): 273-318-2

1.6 Molecular Formula: C25H46ClN (isomer)

1.7 Inchi: InChI=1S/C25H46N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-22-26(3,4)23-25-20-18-24(6-2)19-21-25;/h18-21H,5-17,22-23H2,1-4H3;1H/q+1;/p-1

1.8 InChIkey: QPDOMSFIXQWROY-UHFFFAOYSA-M

1.9 Canonical Smiles: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)CC.[Cl-]

1.10 Isomers Smiles: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=C(C=C1)CC.[Cl-]

2. Properties

2.1 PSA: 0

2.1 logP: 4.53050

3. Computational chemical data

Molecular Weight: 396.1g/mol
Molecular Formula: C₂₅H₄₆ClN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 395.3318782
Monoisotopic Mass: 395.3318782
Complexity: 301
Rotatable Bond Count: 16
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 0
Heavy Atom Count: 27
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADcfB6AAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADADBGAQyAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIICKAkRGEIAhggACIiAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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