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

Systemtic Name: 4-methylbenzenesulfonate; trimethyl-(3-octylsulfanyl-2-oxidanyl-propyl)azanium Openeye Name: (2-hydroxy-3-octylsulfanyl-propyl)-trimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: [2-hydroxy-3-(octylthio)propyl]-trimethylammonium; 4-methylbenzenesulfonate IUPAC Name: (2-hydroxy-3-octylsulfanylpropyl)-trimethylazanium; 4-methylbenzenesulfonate Traditional Name: [2-hydroxy-3-(octylthio)propyl]-trimethyl-ammonium tosylate Formula: C21H39NO4S2 MolecularWeight: 433.66866

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H32NOS.C7H8O3S/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h14,16H,5-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1