ethyl (4S)-4-(4-methoxyphenyl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-(4-methoxyphenyl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(4-methoxyphenyl)-2-oxo-6-(1-piperidin-1-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-2-keto-4-(4-methoxyphenyl)-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H28N3O4+ MolecularWeight: 374.45402

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)OC)C[NH+]3CCCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC=C(C=C2)OC)C[NH+]3CCCCC3

InChI

InChI=1S/C20H27N3O4/c1-3-27-19(24)17-16(13-23-11-5-4-6-12-23)21-20(25)22-18(17)14-7-9-15(26-2)10-8-14/h7-10,18H,3-6,11-13H2,1-2H3,(H2,21,22,25)/p+1/t18-/m0/s1