7-methoxycarbonyl-3-[1-(phenylmethyl)piperidin-1-ium-4-yl]-2-sulfanylidene-quinazolin-4-olate

Systemtic Name: 7-methoxycarbonyl-3-[1-(phenylmethyl)piperidin-1-ium-4-yl]-2-sulfanylidene-quinazolin-4-olate Openeye Name: 3-(1-benzylpiperidin-1-ium-4-yl)-7-methoxycarbonyl-2-thioxo-quinazolin-4-olate CAS Name: 7-methoxycarbonyl-3-[1-(phenylmethyl)-4-piperidin-1-iumyl]-2-sulfanylidene-4-quinazolinolate IUPAC Name: 3-(1-benzylpiperidin-1-ium-4-yl)-7-methoxycarbonyl-2-sulfanylidenequinazolin-4-olate Traditional Name: 3-(1-benzylpiperidin-1-ium-4-yl)-7-carbomethoxy-2-thioxo-quinazolin-4-olate Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=NC(=S)N(C(=C2C=C1)[O-])C3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC2=NC(=S)N(C(=C2C=C1)[O-])C3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H23N3O3S/c1-28-21(27)16-7-8-18-19(13-16)23-22(29)25(20(18)26)17-9-11-24(12-10-17)14-15-5-3-2-4-6-15/h2-8,13,17,26H,9-12,14H2,1H3