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

Systemtic Name: methyl 2-[[(6,7-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl-(2-morpholin-4-ium-4-ylethyl)carbamothioyl]amino]benzoate Openeye Name: methyl 2-[[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ium-4-ylethyl)carbamothioyl]amino]benzoate CAS Name: 2-[[[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(4-morpholin-4-iumyl)ethyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-morpholin-4-ium-4-ylethyl)carbamothioyl]amino]benzoate Traditional Name: 2-[[(2-keto-6,7-dimethyl-1H-quinolin-3-yl)methyl-(2-morpholin-4-ium-4-ylethyl)thiocarbamoyl]amino]benzoic acid methyl ester Formula: C27H33N4O4S+ MolecularWeight: 509.64032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H32N4O4S/c1-18-14-20-16-21(25(32)28-24(20)15-19(18)2)17-31(9-8-30-10-12-35-13-11-30)27(36)29-23-7-5-4-6-22(23)26(33)34-3/h4-7,14-16H,8-13,17H2,1-3H3,(H,28,32)(H,29,36)/p+1