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

Systemtic Name: N4-(4-aminophenyl)-N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N4-(4-aminophenyl)-N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N4-(4-aminophenyl)-N1-[4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 4-N-(4-aminophenyl)-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N'-(4-aminophenyl)-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide tosylate Formula: C34H31N5O6S MolecularWeight: 637.70484

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Descriptors Computed from Structure

Canonical SMILES:

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=CC=C(C=C4)N

Isomeric SMILES

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=CC=C(C=C4)N

InChI

InChI=1S/C27H23N5O3.C7H8O3S/c1-32-16-2-3-24(17-32)31-27(35)20-8-12-22(13-9-20)29-25(33)18-4-6-19(7-5-18)26(34)30-23-14-10-21(28)11-15-23;1-6-2-4-7(5-3-6)11(8,9)10/h2-17H,1H3,(H4-,28,29,30,31,33,34,35);2-5H,1H3,(H,8,9,10)