4-methylbenzenesulfonate; N-[4-[(1-methyl-7-nitro-quinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide

Systemtic Name: 4-methylbenzenesulfonate; N-[4-[(1-methyl-7-nitro-quinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide Openeye Name: 4-methylbenzenesulfonate; N-[4-[(1-methyl-7-nitro-quinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide CAS Name: 4-methylbenzenesulfonate; N-[4-[(1-methyl-7-nitro-4-quinolin-1-iumyl)amino]phenyl]-4-[(1-methyl-4-pyridin-1-iumyl)amino]benzamide IUPAC Name: 4-methylbenzenesulfonate; N-[4-[(1-methyl-7-nitroquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide Traditional Name: N-[4-[(1-methyl-7-nitro-quinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide ditosylate Formula: C43H40N6O9S2 MolecularWeight: 848.9425

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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)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C=C4)C)[N+](=O)[O-]

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)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C=C4)C)[N+](=O)[O-]

InChI

InChI=1S/C29H24N6O3.2C7H8O3S/c1-33-16-13-24(14-17-33)30-21-5-3-20(4-6-21)29(36)32-23-9-7-22(8-10-23)31-27-15-18-34(2)28-19-25(35(37)38)11-12-26(27)28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-19H,1-2H3,(H,32,36);2*2-5H,1H3,(H,8,9,10)