methyl 4-oxidanylidene-3-[[4-(4-piperidin-1-ium-1-ylpiperidin-1-yl)carbonylphenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate

Systemtic Name: methyl 4-oxidanylidene-3-[[4-(4-piperidin-1-ium-1-ylpiperidin-1-yl)carbonylphenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate Openeye Name: methyl 4-oxo-3-[[4-(4-piperidin-1-ium-1-ylpiperidine-1-carbonyl)phenyl]methyl]-2-thioxo-1H-quinazoline-7-carboxylate CAS Name: 4-oxo-3-[[4-[oxo-[4-(1-piperidin-1-iumyl)-1-piperidinyl]methyl]phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylic acid methyl ester IUPAC Name: methyl 4-oxo-3-[[4-(4-piperidin-1-ium-1-ylpiperidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate Traditional Name: 4-keto-3-[4-(4-piperidin-1-ium-1-ylpiperidine-1-carbonyl)benzyl]-2-thioxo-1H-quinazoline-7-carboxylic acid methyl ester Formula: C28H33N4O4S+ MolecularWeight: 521.65102

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=CC=C(C=C3)C(=O)N4CCC(CC4)[NH+]5CCCCC5

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=CC=C(C=C3)C(=O)N4CCC(CC4)[NH+]5CCCCC5

InChI

InChI=1S/C28H32N4O4S/c1-36-27(35)21-9-10-23-24(17-21)29-28(37)32(26(23)34)18-19-5-7-20(8-6-19)25(33)31-15-11-22(12-16-31)30-13-3-2-4-14-30/h5-10,17,22H,2-4,11-16,18H2,1H3,(H,29,37)/p+1