ethyl (4S,5S)-4-(4-nitrophenyl)-6-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

Systemtic Name: ethyl (4S,5S)-4-(4-nitrophenyl)-6-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate Openeye Name: ethyl (4S,5S)-4-(4-nitrophenyl)-6-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate CAS Name: (4S,5S)-4-(4-nitrophenyl)-6-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-4,5-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester IUPAC Name: ethyl (4S,5S)-4-(4-nitrophenyl)-6-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate Traditional Name: (4S,5S)-6-keto-4-(4-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazino)-4,5-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester Formula: C22H25N6O5+ MolecularWeight: 453.4711

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C(N=C(NC1=O)N2CCN(CC2)C3=CC=CC=[NH+]3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)[C@H]1[C@H](N=C(NC1=O)N2CCN(CC2)C3=CC=CC=[NH+]3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H24N6O5/c1-2-33-21(30)18-19(15-6-8-16(9-7-15)28(31)32)24-22(25-20(18)29)27-13-11-26(12-14-27)17-5-3-4-10-23-17/h3-10,18-19H,2,11-14H2,1H3,(H,24,25,29)/p+1/t18-,19+/m0/s1