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

Systemtic Name: N4-(1-butylquinolin-1-ium-6-yl)-N1-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Openeye Name: N4-(1-butylquinolin-1-ium-6-yl)-N1-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]terephthalamide; 4-methylbenzenesulfonate CAS Name: N4-(1-butyl-6-quinolin-1-iumyl)-N1-[4-[[(1-butyl-6-quinolin-1-iumyl)amino]-oxomethyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate IUPAC Name: 4-N-(1-butylquinolin-1-ium-6-yl)-1-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide; 4-methylbenzenesulfonate Traditional Name: N'-(1-butylquinolin-1-ium-6-yl)-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C55H55N5O9S2 MolecularWeight: 994.1833

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C41H39N5O3.2C7H8O3S/c1-3-5-23-45-25-7-9-32-27-35(19-21-37(32)45)43-40(48)30-13-11-29(12-14-30)39(47)42-34-17-15-31(16-18-34)41(49)44-36-20-22-38-33(28-36)10-8-26-46(38)24-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-22,25-28H,3-6,23-24H2,1-2H3,(H-2,42,43,44,47,48,49);2*2-5H,1H3,(H,8,9,10)