methyl 2-[[(5,8-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate

Systemtic Name: methyl 2-[[(5,8-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate Openeye Name: methyl 2-[[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate CAS Name: 2-[[[(5,8-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-[[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)carbamothioyl]amino]benzoate Traditional Name: 2-[[(2-keto-5,8-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=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC

Isomeric SMILES

CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC

InChI

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