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

Systemtic Name: 4-methylbenzenesulfonate; N4-(1-methylpyridin-1-ium-3-yl)-N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N4-(1-methylpyridin-1-ium-3-yl)-N1-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide CAS Name: 4-methylbenzenesulfonate; N4-(1-methyl-3-pyridin-1-iumyl)-N1-[4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 4-N-(1-methylpyridin-1-ium-3-yl)-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Traditional Name: N'-(1-methylpyridin-1-ium-3-yl)-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C41H39N5O9S2 MolecularWeight: 809.90646

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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)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=CC=C4)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)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=CC=C4)C

InChI

InChI=1S/C27H23N5O3.2C7H8O3S/c1-31-15-3-5-23(17-31)29-26(34)20-9-7-19(8-10-20)25(33)28-22-13-11-21(12-14-22)27(35)30-24-6-4-16-32(2)18-24;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-18H,1-2H3,(H-2,28,29,30,33,34,35);2*2-5H,1H3,(H,8,9,10)