1-[[3-[(2-methoxyphenyl)methyl]-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-7-yl]carbonyl]-4-piperidin-1-ium-1-yl-piperidine-4-carboxamide

Systemtic Name: 1-[[3-[(2-methoxyphenyl)methyl]-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-7-yl]carbonyl]-4-piperidin-1-ium-1-yl-piperidine-4-carboxamide Openeye Name: 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-thioxo-1H-quinazoline-7-carbonyl]-4-piperidin-1-ium-1-yl-piperidine-4-carboxamide CAS Name: 1-[[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazolin-7-yl]-oxomethyl]-4-(1-piperidin-1-iumyl)-4-piperidinecarboxamide IUPAC Name: 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide Traditional Name: 1-(4-keto-3-o-anisyl-2-thioxo-1H-quinazoline-7-carbonyl)-4-piperidin-1-ium-1-yl-isonipecotamide Formula: C28H34N5O4S+ MolecularWeight: 536.66566

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1CN2C(=O)C3=C(C=C(C=C3)C(=O)N4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)NC2=S

Isomeric SMILES

COC1=CC=CC=C1CN2C(=O)C3=C(C=C(C=C3)C(=O)N4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)NC2=S

InChI

InChI=1S/C28H33N5O4S/c1-37-23-8-4-3-7-20(23)18-33-25(35)21-10-9-19(17-22(21)30-27(33)38)24(34)31-15-11-28(12-16-31,26(29)36)32-13-5-2-6-14-32/h3-4,7-10,17H,2,5-6,11-16,18H2,1H3,(H2,29,36)(H,30,38)/p+1