N1,N3-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,3-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1,N3-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,3-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N3-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,3-dicarboxamide; 4-methylbenzenesulfonate CAS Name: N1,N3-bis[4-[[(1-ethyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,3-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,3-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,3-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]isophthalamide ditosylate Formula: C50H48N6O10S2 MolecularWeight: 957.08032

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=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=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

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