4-methylbenzenesulfonate; 4-[3-oxidanylidene-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-en-2-yl]-N-(1-propylquinolin-1-ium-6-yl)benzamide

Systemtic Name: 4-methylbenzenesulfonate; 4-[3-oxidanylidene-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-en-2-yl]-N-(1-propylquinolin-1-ium-6-yl)benzamide Openeye Name: 4-methylbenzenesulfonate; N-(1-propylquinolin-1-ium-6-yl)-4-[1-[(1-propylquinolin-1-ium-6-yl)carbamoyl]vinyl]benzamide CAS Name: 4-methylbenzenesulfonate; 4-[3-oxo-3-[(1-propyl-6-quinolin-1-iumyl)amino]prop-1-en-2-yl]-N-(1-propyl-6-quinolin-1-iumyl)benzamide IUPAC Name: 4-methylbenzenesulfonate; 4-[3-oxo-3-[(1-propylquinolin-1-ium-6-yl)amino]prop-1-en-2-yl]-N-(1-propylquinolin-1-ium-6-yl)benzamide Traditional Name: N-(1-propylquinolin-1-ium-6-yl)-4-[1-[(1-propylquinolin-1-ium-6-yl)carbamoyl]vinyl]benzamide ditosylate Formula: C48H48N4O8S2 MolecularWeight: 873.04672

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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(=C)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)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(=C)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C34H32N4O2.2C7H8O3S/c1-4-18-37-20-6-8-27-22-29(14-16-31(27)37)35-33(39)24(3)25-10-12-26(13-11-25)34(40)36-30-15-17-32-28(23-30)9-7-21-38(32)19-5-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-17,20-23H,3-5,18-19H2,1-2H3;2*2-5H,1H3,(H,8,9,10)