1-hexadecylpyridin-1-ium; hexadecyl(trimethyl)azanium; octadecyl(2-phenylpropan-2-yl)azanium; trichloride

Systemtic Name: 1-hexadecylpyridin-1-ium; hexadecyl(trimethyl)azanium; octadecyl(2-phenylpropan-2-yl)azanium; trichloride Openeye Name: 1-hexadecylpyridin-1-ium; hexadecyl(trimethyl)ammonium; (1-methyl-1-phenyl-ethyl)-octadecyl-ammonium; trichloride CAS Name: 1-hexadecylpyridin-1-ium; hexadecyl(trimethyl)ammonium; octadecyl(2-phenylpropan-2-yl)ammonium; trichloride IUPAC Name: 1-hexadecylpyridin-1-ium; hexadecyl(trimethyl)azanium; octadecyl(2-phenylpropan-2-yl)azanium; trichloride Traditional Name: 1-cetylpyridin-1-ium; cetyl(trimethyl)ammonium; cumyl(stearyl)ammonium; trichloride Formula: C67H130Cl3N3 MolecularWeight: 1084.1282

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[NH2+]C(C)(C)C1=CC=CC=C1.CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[NH2+]C(C)(C)C1=CC=CC=C1.CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].[Cl-]

InChI

InChI=1S/C27H49N.C21H38N.C19H42N.3ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-27(2,3)26-23-20-19-21-24-26;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;;/h19-21,23-24,28H,4-18,22,25H2,1-3H3;15,17-18,20-21H,2-14,16,19H2,1H3;5-19H2,1-4H3;3*1H/q;2*+1;;;/p-2