3-hexadecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-hexadecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-hexadecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-hexadecyl-2-(methylthio)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-hexadecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-cetyl-2-(methylthio)-1,3-benzothiazol-3-ium tosylate Formula: C31H47NO3S3 MolecularWeight: 577.90478

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=C(SC2=CC=CC=C21)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=C(SC2=CC=CC=C21)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C24H40NS2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22-19-16-17-20-23(22)27-24(25)26-2;1-6-2-4-7(5-3-6)11(8,9)10/h16-17,19-20H,3-15,18,21H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1