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

Systemtic Name: 4-methylbenzenesulfonate; 4-[2-oxidanylidene-2-[(1-pentylquinolin-1-ium-6-yl)amino]ethoxy]-N-(1-pentylquinolin-1-ium-6-yl)benzamide Openeye Name: 4-methylbenzenesulfonate; 4-[2-oxo-2-[(1-pentylquinolin-1-ium-6-yl)amino]ethoxy]-N-(1-pentylquinolin-1-ium-6-yl)benzamide CAS Name: 4-methylbenzenesulfonate; 4-[2-oxo-2-[(1-pentyl-6-quinolin-1-iumyl)amino]ethoxy]-N-(1-pentyl-6-quinolin-1-iumyl)benzamide IUPAC Name: 4-methylbenzenesulfonate; 4-[2-oxo-2-[(1-pentylquinolin-1-ium-6-yl)amino]ethoxy]-N-(1-pentylquinolin-1-ium-6-yl)benzamide Traditional Name: N-(1-amylquinolin-1-ium-6-yl)-4-[2-[(1-amylquinolin-1-ium-6-yl)amino]-2-keto-ethoxy]benzamide ditosylate Formula: C51H56N4O9S2 MolecularWeight: 933.14174

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)COC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)COC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C37H40N4O3.2C7H8O3S/c1-3-5-7-21-40-23-9-11-29-25-31(15-19-34(29)40)38-36(42)27-44-33-17-13-28(14-18-33)37(43)39-32-16-20-35-30(26-32)12-10-24-41(35)22-8-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h9-20,23-26H,3-8,21-22,27H2,1-2H3;2*2-5H,1H3,(H,8,9,10)