4-methylbenzenesulfonate; N4-(1-methylquinolin-1-ium-6-yl)-N1-[4-[(1-methylquinolin-1-ium-6-yl)carbonylamino]phenyl]benzene-1,4-dicarboxamide

Systemtic Name: 4-methylbenzenesulfonate; N4-(1-methylquinolin-1-ium-6-yl)-N1-[4-[(1-methylquinolin-1-ium-6-yl)carbonylamino]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N1-[4-[(1-methylquinolin-1-ium-6-carbonyl)amino]phenyl]-N4-(1-methylquinolin-1-ium-6-yl)terephthalamide CAS Name: 4-methylbenzenesulfonate; N4-(1-methyl-6-quinolin-1-iumyl)-N1-[4-[[(1-methyl-6-quinolin-1-iumyl)-oxomethyl]amino]phenyl]benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 1-N-[4-[(1-methylquinolin-1-ium-6-carbonyl)amino]phenyl]-4-N-(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide Traditional Name: N-[4-[(1-methylquinolin-1-ium-6-carbonyl)amino]phenyl]-N'-(1-methylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C49H43N5O9S2 MolecularWeight: 910.02382

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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=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)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=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)C

InChI

InChI=1S/C35H27N5O3.2C7H8O3S/c1-39-19-3-5-25-21-27(11-17-31(25)39)35(43)37-29-14-12-28(13-15-29)36-33(41)23-7-9-24(10-8-23)34(42)38-30-16-18-32-26(22-30)6-4-20-40(32)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H-2,36,37,38,41,42,43);2*2-5H,1H3,(H,8,9,10)