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

Systemtic Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-6-(1-azepan-1-iumylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-6-(azepan-1-ium-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H32N3O3+ MolecularWeight: 386.50778

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=C(C=CC(=C2)C)C)C[NH+]3CCCCCC3

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O3/c1-4-28-21(26)19-18(14-25-11-7-5-6-8-12-25)23-22(27)24-20(19)17-13-15(2)9-10-16(17)3/h9-10,13,20H,4-8,11-12,14H2,1-3H3,(H2,23,24,27)/p+1/t20-/m0/s1