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

Systemtic Name: 4-methylbenzenesulfonate; N4-(1-methylquinolin-1-ium-6-yl)-N1-[4-[(1-methylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N4-(1-methylquinolin-1-ium-6-yl)-N1-[4-[(1-methylquinolin-1-ium-6-yl)carbamoyl]phenyl]terephthalamide CAS Name: 4-methylbenzenesulfonate; N4-(1-methyl-6-quinolin-1-iumyl)-N1-[4-[[(1-methyl-6-quinolin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 4-N-(1-methylquinolin-1-ium-6-yl)-1-N-[4-[(1-methylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Traditional Name: N'-(1-methylquinolin-1-ium-6-yl)-N-[4-[(1-methylquinolin-1-ium-6-yl)carbamoyl]phenyl]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)NC(=O)C3=CC=C(C=C3)C(=O)NC4=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)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)C

InChI

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