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

Systemtic Name: ethyl (4S)-4-(3-nitrophenyl)-2-oxidanylidene-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(3-nitrophenyl)-2-oxo-6-(1-piperidin-1-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(3-nitrophenyl)-2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-2-keto-4-(3-nitrophenyl)-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C19H25N4O5+ MolecularWeight: 389.4256

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H24N4O5/c1-2-28-18(24)16-15(12-22-9-4-3-5-10-22)20-19(25)21-17(16)13-7-6-8-14(11-13)23(26)27/h6-8,11,17H,2-5,9-10,12H2,1H3,(H2,20,21,25)/p+1/t17-/m0/s1