4-methylbenzenesulfonate; methyl 1-ethyl-2-[5-(1-ethyl-6-methoxycarbonyl-quinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline-6-carboxylate

Systemtic Name: 4-methylbenzenesulfonate; methyl 1-ethyl-2-[5-(1-ethyl-6-methoxycarbonyl-quinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline-6-carboxylate Openeye Name: 4-methylbenzenesulfonate; methyl 1-ethyl-2-[5-(1-ethyl-6-methoxycarbonyl-quinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline-6-carboxylate CAS Name: 1-ethyl-2-[5-(1-ethyl-6-methoxycarbonyl-2-quinolin-1-iumyl)penta-2,4-dienylidene]-6-quinolinecarboxylic acid methyl ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; methyl 1-ethyl-2-[5-(1-ethyl-6-methoxycarbonylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline-6-carboxylate Traditional Name: 2-[5-(6-carbomethoxy-1-ethyl-quinolin-1-ium-2-yl)penta-2,4-dienylidene]-1-ethyl-quinoline-6-carboxylic acid methyl ester tosylate Formula: C38H38N2O7S MolecularWeight: 666.78252

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC=CC=CC2=[N+](C3=C(C=C2)C=C(C=C3)C(=O)OC)CC)C=CC4=C1C=CC(=C4)C(=O)OC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCN1C(=CC=CC=CC2=[N+](C3=C(C=C2)C=C(C=C3)C(=O)OC)CC)C=CC4=C1C=CC(=C4)C(=O)OC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C31H31N2O4.C7H8O3S/c1-5-32-26(16-12-22-20-24(30(34)36-3)14-18-28(22)32)10-8-7-9-11-27-17-13-23-21-25(31(35)37-4)15-19-29(23)33(27)6-2;1-6-2-4-7(5-3-6)11(8,9)10/h7-21H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1