4-methylbenzenesulfonate; N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxidanylidene-propyl]benzamide

Systemtic Name: 4-methylbenzenesulfonate; N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxidanylidene-propyl]benzamide Openeye Name: 4-methylbenzenesulfonate; N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxo-propyl]benzamide CAS Name: 4-methylbenzenesulfonate; N-(1-methyl-6-quinolin-1-iumyl)-4-[3-[(1-methyl-6-quinolin-1-iumyl)amino]-3-oxopropyl]benzamide IUPAC Name: 4-methylbenzenesulfonate; N-(1-methylquinolin-1-ium-6-yl)-4-[3-[(1-methylquinolin-1-ium-6-yl)amino]-3-oxopropyl]benzamide Traditional Name: 4-[3-keto-3-[(1-methylquinolin-1-ium-6-yl)amino]propyl]-N-(1-methylquinolin-1-ium-6-yl)benzamide ditosylate Formula: C44H42N4O8S2 MolecularWeight: 818.95628

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)CCC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)CCC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)C

InChI

InChI=1S/C30H26N4O2.2C7H8O3S/c1-33-17-3-5-23-19-25(12-14-27(23)33)31-29(35)16-9-21-7-10-22(11-8-21)30(36)32-26-13-15-28-24(20-26)6-4-18-34(28)2;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-8,10-15,17-20H,9,16H2,1-2H3;2*2-5H,1H3,(H,8,9,10)