1-butyl-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate

Systemtic Name: 1-butyl-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate Openeye Name: 1-butyl-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate CAS Name: 1-butyl-N-[4-[[(1-butyl-6-quinolin-1-iumyl)amino]-oxomethyl]phenyl]-6-quinolin-1-iumcarboxamide; 4-methylbenzenesulfonate IUPAC Name: 1-butyl-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide; 4-methylbenzenesulfonate Traditional Name: 1-butyl-N-[4-[(1-butylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide ditosylate Formula: C48H50N4O8S2 MolecularWeight: 875.0626

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)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)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C34H34N4O2.2C7H8O3S/c1-3-5-19-37-21-7-9-26-23-28(13-17-31(26)37)34(40)35-29-14-11-25(12-15-29)33(39)36-30-16-18-32-27(24-30)10-8-22-38(32)20-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-18,21-24H,3-6,19-20H2,1-2H3;2*2-5H,1H3,(H,8,9,10)