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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC

Isomeric SMILES

CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC[NH+]3CCOCC3)C(=S)NC4=CC=CC=C4C(=O)OC

InChI

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