ethyl 4-(4-methoxyphenyl)-6-methyl-2-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate bromide

Systemtic Name: ethyl 4-(4-methoxyphenyl)-6-methyl-2-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate bromide Openeye Name: ethyl 4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate bromide CAS Name: 4-(4-methoxyphenyl)-6-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]thio]-1,4-dihydropyrimidin-3-ium-5-carboxylic acid ethyl ester bromide IUPAC Name: ethyl 4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,4-dihydropyrimidin-3-ium-5-carboxylate bromide Traditional Name: 2-[[2-keto-2-(4-phenylphenyl)ethyl]thio]-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidin-3-ium-5-carboxylic acid ethyl ester bromide Formula: C29H29BrN2O4S MolecularWeight: 581.52056

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=[NH+]C1C2=CC=C(C=C2)OC)SCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C.[Br-]

Isomeric SMILES

CCOC(=O)C1=C(NC(=[NH+]C1C2=CC=C(C=C2)OC)SCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C.[Br-]

InChI

InChI=1S/C29H28N2O4S.BrH/c1-4-35-28(33)26-19(2)30-29(31-27(26)23-14-16-24(34-3)17-15-23)36-18-25(32)22-12-10-21(11-13-22)20-8-6-5-7-9-20;/h5-17,27H,4,18H2,1-3H3,(H,30,31);1H