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

Systemtic Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]-3-methoxy-phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1,N4-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]-3-methoxy-phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N1,N4-bis[4-[[(1-ethyl-3-pyridin-1-iumyl)amino]-oxomethyl]-3-methoxyphenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]-3-methoxyphenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N,N'-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]-3-methoxy-phenyl]terephthalamide ditosylate Formula: C52H52N6O12S2 MolecularWeight: 1017.13228

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C38H36N6O6.2C7H8O3S/c1-5-43-19-7-9-29(23-43)41-37(47)31-17-15-27(21-33(31)49-3)39-35(45)25-11-13-26(14-12-25)36(46)40-28-16-18-32(34(22-28)50-4)38(48)42-30-10-8-20-44(6-2)24-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-24H,5-6H2,1-4H3,(H2-2,39,40,41,42,45,46,47,48);2*2-5H,1H3,(H,8,9,10)