N1-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N4-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate

Systemtic Name: N1-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N4-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N4-(1-ethylquinolin-1-ium-6-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: N1-[4-[[(1-ethyl-3-pyridin-1-iumyl)amino]-oxomethyl]phenyl]-N4-(1-ethyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]-N'-(1-ethylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C47H45N5O9S2 MolecularWeight: 888.0183

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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=C(C=C3)C(=O)NC4=CC5=C(C=C4)[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=C(C=C3)C(=O)NC4=CC5=C(C=C4)[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/C33H29N5O3.2C7H8O3S/c1-3-37-19-6-8-29(22-37)36-33(41)25-13-15-27(16-14-25)34-31(39)23-9-11-24(12-10-23)32(40)35-28-17-18-30-26(21-28)7-5-20-38(30)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-22H,3-4H2,1-2H3,(H-2,34,35,36,39,40,41);2*2-5H,1H3,(H,8,9,10)