(3-hexadecylsulfanyl-2-oxidanyl-propyl)-trimethyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: (3-hexadecylsulfanyl-2-oxidanyl-propyl)-trimethyl-azanium; 4-methylbenzenesulfonate Openeye Name: (3-hexadecylsulfanyl-2-hydroxy-propyl)-trimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: [3-(hexadecylthio)-2-hydroxypropyl]-trimethylammonium; 4-methylbenzenesulfonate IUPAC Name: (3-hexadecylsulfanyl-2-hydroxypropyl)-trimethylazanium; 4-methylbenzenesulfonate Traditional Name: [3-(cetylthio)-2-hydroxy-propyl]-trimethyl-ammonium tosylate Formula: C29H55NO4S2 MolecularWeight: 545.8813

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H48NOS.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-21-22(24)20-23(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h22,24H,5-21H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1