hexadecyl-dimethyl-(phenylmethyl)azanium; 4-methylbenzenesulfonate

Systemtic Name: hexadecyl-dimethyl-(phenylmethyl)azanium; 4-methylbenzenesulfonate Openeye Name: benzyl-hexadecyl-dimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: hexadecyl-dimethyl-(phenylmethyl)ammonium; 4-methylbenzenesulfonate IUPAC Name: benzyl-hexadecyl-dimethylazanium; 4-methylbenzenesulfonate Traditional Name: benzyl-cetyl-dimethyl-ammonium tosylate Formula: C32H53NO3S MolecularWeight: 531.83312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C25H46N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;1-6-2-4-7(5-3-6)11(8,9)10/h17-19,21-22H,4-16,20,23-24H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1