ethyl (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4R)-6-(1-azocan-1-iumylmethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-chlorophenyl)-2-keto-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C21H29ClN3O3+ MolecularWeight: 406.92626

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=O)NC1C2=CC=C(C=C2)Cl)C[NH+]3CCCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(NC(=O)N[C@@H]1C2=CC=C(C=C2)Cl)C[NH+]3CCCCCCC3

InChI

InChI=1S/C21H28ClN3O3/c1-2-28-20(26)18-17(14-25-12-6-4-3-5-7-13-25)23-21(27)24-19(18)15-8-10-16(22)11-9-15/h8-11,19H,2-7,12-14H2,1H3,(H2,23,24,27)/p+1/t19-/m1/s1