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

Systemtic Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxidanylidene-6-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(1-pyrrolidin-1-iumylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S)-4-(2,5-dimethylphenyl)-2-keto-6-(pyrrolidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C20H28N3O3+ MolecularWeight: 358.45462

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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+]3CCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=C(C=CC(=C2)C)C)C[NH+]3CCCC3

InChI

InChI=1S/C20H27N3O3/c1-4-26-19(24)17-16(12-23-9-5-6-10-23)21-20(25)22-18(17)15-11-13(2)7-8-14(15)3/h7-8,11,18H,4-6,9-10,12H2,1-3H3,(H2,21,22,25)/p+1/t18-/m0/s1