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

Systemtic Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(3-nitrophenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azepan-1-iumylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azepan-1-ium-1-ylmethyl)-2-keto-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H27N4O5+ MolecularWeight: 403.45218

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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+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC(=CC=C2)[N+](=O)[O-])C[NH+]3CCCCCC3

InChI

InChI=1S/C20H26N4O5/c1-2-29-19(25)17-16(13-23-10-5-3-4-6-11-23)21-20(26)22-18(17)14-8-7-9-15(12-14)24(27)28/h7-9,12,18H,2-6,10-11,13H2,1H3,(H2,21,22,26)/p+1/t18-/m0/s1