ethyl 8-[[4-oxidanylidene-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate

Systemtic Name: ethyl 8-[[4-oxidanylidene-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate Openeye Name: ethyl 8-[[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate CAS Name: 8-[[[4-oxo-3-[3-(1-piperidin-1-iumyl)propyl]-2-quinazolinyl]thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid ethyl ester IUPAC Name: ethyl 8-[[4-oxo-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate Traditional Name: 8-[[[4-keto-3-(3-piperidin-1-ium-1-ylpropyl)quinazolin-2-yl]thio]methyl]-4H-1,3-benzodioxin-6-carboxylic acid ethyl ester Formula: C28H34N3O5S+ MolecularWeight: 524.65166

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(C(=C1)CSC3=NC4=CC=CC=C4C(=O)N3CCC[NH+]5CCCCC5)OCOC2

Isomeric SMILES

CCOC(=O)C1=CC2=C(C(=C1)CSC3=NC4=CC=CC=C4C(=O)N3CCC[NH+]5CCCCC5)OCOC2

InChI

InChI=1S/C28H33N3O5S/c1-2-35-27(33)20-15-21-17-34-19-36-25(21)22(16-20)18-37-28-29-24-10-5-4-9-23(24)26(32)31(28)14-8-13-30-11-6-3-7-12-30/h4-5,9-10,15-16H,2-3,6-8,11-14,17-19H2,1H3/p+1