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

Systemtic Name: ethyl (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-methoxyphenyl)-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4R)-6-(1-azocan-1-iumylmethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4R)-6-(azocan-1-ium-1-ylmethyl)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4R)-6-(azocan-1-ium-1-ylmethyl)-2-keto-4-(4-methoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H32N3O4+ MolecularWeight: 402.50718

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O4/c1-3-29-21(26)19-18(15-25-13-7-5-4-6-8-14-25)23-22(27)24-20(19)16-9-11-17(28-2)12-10-16/h9-12,20H,3-8,13-15H2,1-2H3,(H2,23,24,27)/p+1/t20-/m1/s1