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

Systemtic Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[[(1-ethyl-2-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-ethylpyridin-1-ium-2-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C50H48N6O10S2 MolecularWeight: 957.08032

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=CC=C1NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=[N+]5CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=CC=CC=C1NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=[N+]5CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

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