4-methylbenzenesulfonate; 2-methyl-1-(1-methylpyridin-1-ium-4-yl)-9H-pyrido[3,4-b]indol-2-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-1-(1-methylpyridin-1-ium-4-yl)-9H-pyrido[3,4-b]indol-2-ium Openeye Name: 4-methylbenzenesulfonate; 2-methyl-1-(1-methylpyridin-1-ium-4-yl)-9H-pyrido[3,4-b]indol-2-ium CAS Name: 4-methylbenzenesulfonate; 2-methyl-1-(1-methyl-4-pyridin-1-iumyl)-9H-pyrido[3,4-b]indol-2-ium IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-1-(1-methylpyridin-1-ium-4-yl)-9H-pyrido[3,4-b]indol-2-ium Traditional Name: 2-methyl-1-(1-methylpyridin-1-ium-4-yl)-9H-$b-carbolin-2-ium ditosylate Formula: C32H31N3O6S2 MolecularWeight: 617.73504

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=[N+](C=CC3=C2NC4=CC=CC=C34)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=[N+](C=CC3=C2NC4=CC=CC=C34)C

InChI

InChI=1S/C18H16N3.2C7H8O3S/c1-20-10-7-13(8-11-20)18-17-15(9-12-21(18)2)14-5-3-4-6-16(14)19-17;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,1-2H3;2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1