3-butyl-2-methyl-benzo[g][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-butyl-2-methyl-benzo[g][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-butyl-2-methyl-benzo[g][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-butyl-2-methylbenzo[g][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-butyl-2-methylbenzo[g][1,3]benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-butyl-2-methyl-benzo[g][1,3]benzothiazol-3-ium tosylate Formula: C23H25NO3S2 MolecularWeight: 427.5795

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=CC3=CC=CC=C32)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=CC3=CC=CC=C32)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C16H18NS.C7H8O3S/c1-3-4-11-17-12(2)18-16-14-8-6-5-7-13(14)9-10-15(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H,3-4,11H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1