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

Systemtic Name: N1,N4-bis[3-methyl-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[3-methyl-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[3-methyl-4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[3-methyl-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[3-methyl-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C50H48N6O10S2 MolecularWeight: 957.08032

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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)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C(=O)NC4=C[N+](=CC=C4)C)C)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)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C(=O)NC4=C[N+](=CC=C4)C)C)C(=O)NC5=C[N+](=CC=C5)C

InChI

InChI=1S/C36H32N6O4.2C7H8O3S/c1-23-19-27(13-15-31(23)35(45)39-29-7-5-17-41(3)21-29)37-33(43)25-9-11-26(12-10-25)34(44)38-28-14-16-32(24(2)20-28)36(46)40-30-8-6-18-42(4)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,1-4H3,(H2-2,37,38,39,40,43,44,45,46);2*2-5H,1H3,(H,8,9,10)