methyl 2-[[(6,7-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate

Systemtic Name: methyl 2-[[(6,7-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate Openeye Name: methyl 2-[[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate CAS Name: 2-[[[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[3-(4-morpholin-4-iumyl)propyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate Traditional Name: 2-[[(2-keto-6,7-dimethyl-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)thiocarbamoyl]amino]benzoic acid methyl ester Formula: C28H35N4O4S+ MolecularWeight: 523.6669

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC)C

Isomeric SMILES

CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC)C

InChI

InChI=1S/C28H34N4O4S/c1-19-15-21-17-22(26(33)29-25(21)16-20(19)2)18-32(10-6-9-31-11-13-36-14-12-31)28(37)30-24-8-5-4-7-23(24)27(34)35-3/h4-5,7-8,15-17H,6,9-14,18H2,1-3H3,(H,29,33)(H,30,37)/p+1