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

Systemtic Name: 4-methylbenzenesulfonate; N4-(1-propylquinolin-1-ium-6-yl)-N1-[4-[(1-propylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Openeye Name: 4-methylbenzenesulfonate; N4-(1-propylquinolin-1-ium-6-yl)-N1-[4-[(1-propylquinolin-1-ium-6-yl)carbamoyl]phenyl]terephthalamide CAS Name: 4-methylbenzenesulfonate; N1-[4-[oxo-[(1-propyl-6-quinolin-1-iumyl)amino]methyl]phenyl]-N4-(1-propyl-6-quinolin-1-iumyl)benzene-1,4-dicarboxamide IUPAC Name: 4-methylbenzenesulfonate; 4-N-(1-propylquinolin-1-ium-6-yl)-1-N-[4-[(1-propylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide Traditional Name: N'-(1-propylquinolin-1-ium-6-yl)-N-[4-[(1-propylquinolin-1-ium-6-yl)carbamoyl]phenyl]terephthalamide ditosylate Formula: C53H51N5O9S2 MolecularWeight: 966.13014

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Descriptors Computed from Structure

Canonical SMILES:

CCC[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)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC[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)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C39H35N5O3.2C7H8O3S/c1-3-21-43-23-5-7-30-25-33(17-19-35(30)43)41-38(46)28-11-9-27(10-12-28)37(45)40-32-15-13-29(14-16-32)39(47)42-34-18-20-36-31(26-34)8-6-24-44(36)22-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-20,23-26H,3-4,21-22H2,1-2H3,(H-2,40,41,42,45,46,47);2*2-5H,1H3,(H,8,9,10)