4-methylbenzenesulfonate; N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N4-(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide

Systemtic Name: 4-methylbenzenesulfonate; N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N4-(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N4-(1-methylquinolin-1-ium-6-yl)terephthalamide CAS Name: 4-methylbenzenesulfonate; N1-[4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]-N4-(1-methyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-4-N-(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide Traditional Name: N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N'-(1-methylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C45H41N5O9S2 MolecularWeight: 859.96514

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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=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)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=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)C

InChI

InChI=1S/C31H25N5O3.2C7H8O3S/c1-35-17-4-6-27(20-35)34-31(39)23-11-13-25(14-12-23)32-29(37)21-7-9-22(10-8-21)30(38)33-26-15-16-28-24(19-26)5-3-18-36(28)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-20H,1-2H3,(H-2,32,33,34,37,38,39);2*2-5H,1H3,(H,8,9,10)