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

Systemtic Name: 4-[(7-acetamido-1-methyl-quinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide; 4-methylbenzenesulfonate Openeye Name: 4-[(7-acetamido-1-methyl-quinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide; 4-methylbenzenesulfonate CAS Name: 4-[(7-acetamido-1-methyl-4-quinolin-1-iumyl)amino]-N-[4-[(1-methyl-4-pyridin-1-iumyl)amino]phenyl]benzamide; 4-methylbenzenesulfonate IUPAC Name: 4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide; 4-methylbenzenesulfonate Traditional Name: 4-[(7-acetamido-1-methyl-quinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide ditosylate Formula: C45H44N6O8S2 MolecularWeight: 860.99626

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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-].CC(=O)NC1=CC2=[N+](C=CC(=C2C=C1)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)NC1=CC2=[N+](C=CC(=C2C=C1)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)C)C

InChI

InChI=1S/C31H28N6O2.2C7H8O3S/c1-21(38)32-27-12-13-28-29(16-19-37(3)30(28)20-27)34-24-6-4-22(5-7-24)31(39)35-25-10-8-23(9-11-25)33-26-14-17-36(2)18-15-26;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-20H,1-3H3,(H2,32,34,35,38,39);2*2-5H,1H3,(H,8,9,10)