methyl 2-[[(8-methyl-2-oxidanylidene-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate

Systemtic Name: methyl 2-[[(8-methyl-2-oxidanylidene-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate Openeye Name: methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate CAS Name: 2-[[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-[3-(4-morpholin-4-iumyl)propyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate Traditional Name: 2-[[(2-keto-8-methyl-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)thiocarbamoyl]amino]benzoic acid methyl ester Formula: C27H33N4O4S+ MolecularWeight: 509.64032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1NC(=O)C(=C2)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC

Isomeric SMILES

CC1=CC=CC2=C1NC(=O)C(=C2)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC

InChI

InChI=1S/C27H32N4O4S/c1-19-7-5-8-20-17-21(25(32)29-24(19)20)18-31(12-6-11-30-13-15-35-16-14-30)27(36)28-23-10-4-3-9-22(23)26(33)34-2/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,28,36)(H,29,32)/p+1