ethyl 4-(3-methoxy-4-oxidanyl-phenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate iodide

Systemtic Name: ethyl 4-(3-methoxy-4-oxidanyl-phenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate iodide Openeye Name: ethyl 4-(4-hydroxy-3-methoxy-phenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate iodide CAS Name: 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-(methylthio)-1,4-dihydropyrimidin-3-ium-5-carboxylic acid ethyl ester iodide IUPAC Name: ethyl 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate iodide Traditional Name: 4-(4-hydroxy-3-methoxy-phenyl)-6-methyl-2-(methylthio)-1,4-dihydropyrimidin-3-ium-5-carboxylic acid ethyl ester iodide Formula: C16H21IN2O4S MolecularWeight: 464.31841

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=[NH+]C1C2=CC(=C(C=C2)O)OC)SC)C.[I-]

Isomeric SMILES

CCOC(=O)C1=C(NC(=[NH+]C1C2=CC(=C(C=C2)O)OC)SC)C.[I-]

InChI

InChI=1S/C16H20N2O4S.HI/c1-5-22-15(20)13-9(2)17-16(23-4)18-14(13)10-6-7-11(19)12(8-10)21-3;/h6-8,14,19H,5H2,1-4H3,(H,17,18);1H