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

Systemtic Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-ethyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azepan-1-iumylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azepan-1-ium-1-ylmethyl)-4-ethyl-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C16H28N3O3+ MolecularWeight: 310.41182

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=C(NC(=O)N1)C[NH+]2CCCCCC2)C(=O)OCC

Isomeric SMILES

CC[C@H]1C(=C(NC(=O)N1)C[NH+]2CCCCCC2)C(=O)OCC

InChI

InChI=1S/C16H27N3O3/c1-3-12-14(15(20)22-4-2)13(18-16(21)17-12)11-19-9-7-5-6-8-10-19/h12H,3-11H2,1-2H3,(H2,17,18,21)/p+1/t12-/m0/s1