2,4-dinitrobenzenesulfonic acid; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide

Systemtic Name: 2,4-dinitrobenzenesulfonic acid; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide Openeye Name: 2,4-dinitrobenzenesulfonic acid; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide CAS Name: 2,4-dinitrobenzenesulfonic acid; N-hexadecyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonamide IUPAC Name: 2,4-dinitrobenzenesulfonic acid; N-hexadecyl-N,3-dimethyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonamide Traditional Name: N-cetyl-N,3-dimethyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonamide; 2,4-dinitrobesylic acid Formula: C32H49N4O9S4+ MolecularWeight: 762.01286

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN(C)S(=O)(=O)C1=CC2=C(C=C1)SC(=[N+]2C)SC.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)SC(=[N+]2C)SC.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)23-19-20-25-24(22-23)28(3)26(31-4)32-25;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;