2,4-dinitrobenzenesulfonate; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide

Systemtic Name: 2,4-dinitrobenzenesulfonate; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide Openeye Name: 2,4-dinitrobenzenesulfonate; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide CAS Name: 2,4-dinitrobenzenesulfonate; N-hexadecyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-6-sulfonamide IUPAC Name: 2,4-dinitrobenzenesulfonate; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-6-sulfonamide Traditional Name: N-cetyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-6-sulfonamide; 2,4-dinitrobesylate Formula: C32H48N4O9S4 MolecularWeight: 761.00492

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC2=C(C=C1)[N+](=C(S2)SC)C.C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC2=C(C=C1)[N+](=C(S2)SC)C.C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C26H45N2O2S3.C6H4N2O7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(2)33(29,30)23-19-20-24-25(22-23)32-26(31-4)28(24)3;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h19-20,22H,5-18,21H2,1-4H3;1-3H,(H,13,14,15)/q+1;/p-1