4-methylbenzenesulfonate; 4-[(E)-3-oxidanylidene-3-[(1-propylquinolin-1-ium-7-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-7-yl)benzamide

Systemtic Name: 4-methylbenzenesulfonate; 4-[(E)-3-oxidanylidene-3-[(1-propylquinolin-1-ium-7-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-7-yl)benzamide Openeye Name: 4-methylbenzenesulfonate; 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-7-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-7-yl)benzamide CAS Name: 4-methylbenzenesulfonate; 4-[(E)-3-oxo-3-[(1-propyl-7-quinolin-1-iumyl)amino]prop-1-enyl]-N-(1-propyl-7-quinolin-1-iumyl)benzamide IUPAC Name: 4-methylbenzenesulfonate; 4-[(E)-3-oxo-3-[(1-propylquinolin-1-ium-7-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-7-yl)benzamide Traditional Name: 4-[(E)-3-keto-3-[(1-propylquinolin-1-ium-7-yl)amino]prop-1-enyl]-N-(1-propylquinolin-1-ium-7-yl)benzamide ditosylate Formula: C48H48N4O8S2 MolecularWeight: 873.04672

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCC)C=C4.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=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCC)C=C4.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C34H32N4O2.2C7H8O3S/c1-3-19-37-21-5-7-26-14-16-29(23-31(26)37)35-33(39)18-11-25-9-12-28(13-10-25)34(40)36-30-17-15-27-8-6-22-38(20-4-2)32(27)24-30;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-18,21-24H,3-4,19-20H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/b18-11+;;