N-(1-butylquinolin-1-ium-6-yl)-4-[(E)-3-[(1-butylquinolin-1-ium-6-yl)amino]-3-oxidanylidene-prop-1-enyl]benzamide; 4-methylbenzenesulfonate

Systemtic Name: N-(1-butylquinolin-1-ium-6-yl)-4-[(E)-3-[(1-butylquinolin-1-ium-6-yl)amino]-3-oxidanylidene-prop-1-enyl]benzamide; 4-methylbenzenesulfonate Openeye Name: N-(1-butylquinolin-1-ium-6-yl)-4-[(E)-3-[(1-butylquinolin-1-ium-6-yl)amino]-3-oxo-prop-1-enyl]benzamide; 4-methylbenzenesulfonate CAS Name: N-(1-butyl-6-quinolin-1-iumyl)-4-[(E)-3-[(1-butyl-6-quinolin-1-iumyl)amino]-3-oxoprop-1-enyl]benzamide; 4-methylbenzenesulfonate IUPAC Name: N-(1-butylquinolin-1-ium-6-yl)-4-[(E)-3-[(1-butylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-enyl]benzamide; 4-methylbenzenesulfonate Traditional Name: N-(1-butylquinolin-1-ium-6-yl)-4-[(E)-3-[(1-butylquinolin-1-ium-6-yl)amino]-3-keto-prop-1-enyl]benzamide ditosylate Formula: C50H52N4O8S2 MolecularWeight: 901.09988

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C=CC3=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)/C=C/C3=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/C36H36N4O2.2C7H8O3S/c1-3-5-21-39-23-7-9-29-25-31(16-18-33(29)39)37-35(41)20-13-27-11-14-28(15-12-27)36(42)38-32-17-19-34-30(26-32)10-8-24-40(34)22-6-4-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-20,23-26H,3-6,21-22H2,1-2H3;2*2-5H,1H3,(H,8,9,10)/b20-13+;;