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

Systemtic Name: ethyl 6-methyl-2-methylsulfanyl-4-(4-nitrophenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate iodide Openeye Name: ethyl 6-methyl-2-methylsulfanyl-4-(4-nitrophenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate iodide CAS Name: 6-methyl-2-(methylthio)-4-(4-nitrophenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylic acid ethyl ester iodide IUPAC Name: ethyl 6-methyl-2-methylsulfanyl-4-(4-nitrophenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylate iodide Traditional Name: 6-methyl-2-(methylthio)-4-(4-nitrophenyl)-1,4-dihydropyrimidin-3-ium-5-carboxylic acid ethyl ester iodide Formula: C15H18IN3O4S MolecularWeight: 463.29059

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H17N3O4S.HI/c1-4-22-14(19)12-9(2)16-15(23-3)17-13(12)10-5-7-11(8-6-10)18(20)21;/h5-8,13H,4H2,1-3H3,(H,16,17);1H