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

Systemtic Name: 4-methylbenzenesulfonate; trimethyl-(3-octadecylsulfanyl-2-oxidanyl-propyl)azanium Openeye Name: (2-hydroxy-3-octadecylsulfanyl-propyl)-trimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: [2-hydroxy-3-(octadecylthio)propyl]-trimethylammonium; 4-methylbenzenesulfonate IUPAC Name: (2-hydroxy-3-octadecylsulfanylpropyl)-trimethylazanium; 4-methylbenzenesulfonate Traditional Name: [2-hydroxy-3-(stearylthio)propyl]-trimethyl-ammonium tosylate Formula: C31H59NO4S2 MolecularWeight: 573.93446

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H52NOS.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(26)22-25(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h24,26H,5-23H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1