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

Systemtic Name: N4-(1-ethylquinolin-1-ium-6-yl)-N1-[4-[(1-ethylquinolin-1-ium-6-yl)carbonylamino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N1-[4-[(1-ethylquinolin-1-ium-6-carbonyl)amino]phenyl]-N4-(1-ethylquinolin-1-ium-6-yl)terephthalamide; 4-methylbenzenesulfonate CAS Name: N4-(1-ethyl-6-quinolin-1-iumyl)-N1-[4-[[(1-ethyl-6-quinolin-1-iumyl)-oxomethyl]amino]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-N-[4-[(1-ethylquinolin-1-ium-6-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N-[4-[(1-ethylquinolin-1-ium-6-carbonyl)amino]phenyl]-N'-(1-ethylquinolin-1-ium-6-yl)terephthalamide ditosylate Formula: C51H47N5O9S2 MolecularWeight: 938.07698

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)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=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C37H31N5O3.2C7H8O3S/c1-3-41-21-5-7-27-23-29(13-19-33(27)41)37(45)39-31-16-14-30(15-17-31)38-35(43)25-9-11-26(12-10-25)36(44)40-32-18-20-34-28(24-32)8-6-22-42(34)4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-24H,3-4H2,1-2H3,(H-2,38,39,40,43,44,45);2*2-5H,1H3,(H,8,9,10)