[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanyl-propyl]-dibutyl-methyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: [3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanyl-propyl]-dibutyl-methyl-azanium; 4-methylbenzenesulfonate Openeye Name: [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxy-propyl]-dibutyl-methyl-ammonium; 4-methylbenzenesulfonate CAS Name: [3-(1,3-benzothiazol-2-ylthio)-2-hydroxypropyl]-dibutyl-methylammonium; 4-methylbenzenesulfonate IUPAC Name: [3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]-dibutyl-methylazanium; 4-methylbenzenesulfonate Traditional Name: [3-(1,3-benzothiazol-2-ylthio)-2-hydroxy-propyl]-dibutyl-methyl-ammonium tosylate Formula: C26H38N2O4S3 MolecularWeight: 538.78592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+](C)(CCCC)CC(CSC1=NC2=CC=CC=C2S1)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+](C)(CCCC)CC(CSC1=NC2=CC=CC=C2S1)O.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C19H31N2OS2.C7H8O3S/c1-4-6-12-21(3,13-7-5-2)14-16(22)15-23-19-20-17-10-8-9-11-18(17)24-19;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,16,22H,4-7,12-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1