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

Systemtic Name: N1,N4-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[[(1-methyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C48H44N6O10S2 MolecularWeight: 929.02716

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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=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-].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)C(=O)NC5=C[N+](=CC=C5)C

InChI

InChI=1S/C34H28N6O4.2C7H8O3S/c1-39-19-3-5-29(21-39)37-33(43)25-11-15-27(16-12-25)35-31(41)23-7-9-24(10-8-23)32(42)36-28-17-13-26(14-18-28)34(44)38-30-6-4-20-40(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2-2,35,36,37,38,41,42,43,44);2*2-5H,1H3,(H,8,9,10)