4-methylbenzenesulfonate; 2-methyl-N1,N4-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-N1,N4-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; 2-methyl-N1,N4-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide CAS Name: 4-methylbenzenesulfonate; 2-methyl-N1,N4-bis[4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Traditional Name: 2-methyl-N,N'-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C49H46N6O10S2 MolecularWeight: 943.05374

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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-].CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=C[N+](=CC=C3)C)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=C[N+](=CC=C3)C)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C

InChI

InChI=1S/C35H30N6O4.2C7H8O3S/c1-23-20-26(34(44)36-27-13-8-24(9-14-27)32(42)38-29-6-4-18-40(2)21-29)12-17-31(23)35(45)37-28-15-10-25(11-16-28)33(43)39-30-7-5-19-41(3)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h4-22H,1-3H3,(H2-2,36,37,38,39,42,43,44,45);2*2-5H,1H3,(H,8,9,10)