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

Systemtic Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[(1-ethyl-4-pyridin-1-iumyl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]terephthalamide ditosylate Formula: C48H48N6O8S2 MolecularWeight: 901.06012

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Descriptors Computed from Structure

Canonical SMILES:

CC[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=CC=[N+](C=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[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=CC=[N+](C=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C34H32N6O2.2C7H8O3S/c1-3-39-21-17-31(18-22-39)35-27-9-13-29(14-10-27)37-33(41)25-5-7-26(8-6-25)34(42)38-30-15-11-28(12-16-30)36-32-19-23-40(4-2)24-20-32;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H2,37,38,41,42);2*2-5H,1H3,(H,8,9,10)