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

Systemtic Name: 4-methylbenzenesulfonate; N4-[4-[(1-methylpyridin-1-ium-3-yl)amino]phenyl]-N1-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N4-[4-[(1-methylpyridin-1-ium-3-yl)amino]phenyl]-N1-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]terephthalamide CAS Name: 4-methylbenzenesulfonate; N4-[4-[(1-methyl-3-pyridin-1-iumyl)amino]phenyl]-N1-[4-[(1-methyl-4-pyridin-1-iumyl)amino]phenyl]benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 4-N-[4-[(1-methylpyridin-1-ium-3-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide Traditional Name: N'-[4-[(1-methylpyridin-1-ium-3-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]terephthalamide ditosylate Formula: C46H44N6O8S2 MolecularWeight: 873.00696

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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=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)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=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=C[N+](=CC=C5)C

InChI

InChI=1S/C32H28N6O2.2C7H8O3S/c1-37-20-17-29(18-21-37)33-25-9-13-27(14-10-25)35-31(39)23-5-7-24(8-6-23)32(40)36-28-15-11-26(12-16-28)34-30-4-3-19-38(2)22-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,1-2H3,(H2-,34,35,36,39,40);2*2-5H,1H3,(H,8,9,10)