ethyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(2,5-dimethylphenyl)-6-[(4-methyl-1-piperidin-1-iumyl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(2,5-dimethylphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-(2,5-dimethylphenyl)-2-keto-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H32N3O3+ MolecularWeight: 386.50778

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=C(C=CC(=C2)C)C)C[NH+]3CCC(CC3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=C(C=CC(=C2)C)C)C[NH+]3CCC(CC3)C

InChI

InChI=1S/C22H31N3O3/c1-5-28-21(26)19-18(13-25-10-8-14(2)9-11-25)23-22(27)24-20(19)17-12-15(3)6-7-16(17)4/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H2,23,24,27)/p+1/t20-/m0/s1