2,3-dimethyl-5-(4-methylphenyl)-1,3-benzothiazol-3-ium; methyl sulfate

Systemtic Name: 2,3-dimethyl-5-(4-methylphenyl)-1,3-benzothiazol-3-ium; methyl sulfate Openeye Name: 2,3-dimethyl-5-(p-tolyl)-1,3-benzothiazol-3-ium; methyl sulfate CAS Name: 2,3-dimethyl-5-(4-methylphenyl)-1,3-benzothiazol-3-ium; methyl sulfate IUPAC Name: 2,3-dimethyl-5-(4-methylphenyl)-1,3-benzothiazol-3-ium; methyl sulfate Traditional Name: 2,3-dimethyl-5-(p-tolyl)-1,3-benzothiazol-3-ium; methyl sulfate Formula: C17H19NO4S2 MolecularWeight: 365.46706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=[N+]3C)C.COS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)SC(=[N+]3C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C16H16NS.CH4O4S/c1-11-4-6-13(7-5-11)14-8-9-16-15(10-14)17(3)12(2)18-16;1-5-6(2,3)4/h4-10H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1