N-(1-butylquinolin-1-ium-6-yl)-4-[2-[(1-butylquinolin-1-ium-6-yl)amino]-2-oxidanylidene-ethoxy]benzamide; 4-methylbenzenesulfonate

Systemtic Name: N-(1-butylquinolin-1-ium-6-yl)-4-[2-[(1-butylquinolin-1-ium-6-yl)amino]-2-oxidanylidene-ethoxy]benzamide; 4-methylbenzenesulfonate Openeye Name: N-(1-butylquinolin-1-ium-6-yl)-4-[2-[(1-butylquinolin-1-ium-6-yl)amino]-2-oxo-ethoxy]benzamide; 4-methylbenzenesulfonate CAS Name: N-(1-butyl-6-quinolin-1-iumyl)-4-[2-[(1-butyl-6-quinolin-1-iumyl)amino]-2-oxoethoxy]benzamide; 4-methylbenzenesulfonate IUPAC Name: N-(1-butylquinolin-1-ium-6-yl)-4-[2-[(1-butylquinolin-1-ium-6-yl)amino]-2-oxoethoxy]benzamide; 4-methylbenzenesulfonate Traditional Name: N-(1-butylquinolin-1-ium-6-yl)-4-[2-[(1-butylquinolin-1-ium-6-yl)amino]-2-keto-ethoxy]benzamide ditosylate Formula: C49H52N4O9S2 MolecularWeight: 905.08858

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)COC3=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)NC(=O)COC3=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/C35H36N4O3.2C7H8O3S/c1-3-5-19-38-21-7-9-27-23-29(13-17-32(27)38)36-34(40)25-42-31-15-11-26(12-16-31)35(41)37-30-14-18-33-28(24-30)10-8-22-39(33)20-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-18,21-24H,3-6,19-20,25H2,1-2H3;2*2-5H,1H3,(H,8,9,10)