ethyl 4-[(1S)-2-[(4-chloranyl-3-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(1S)-2-[(4-chloranyl-3-nitro-phenyl)amino]-2-oxidanylidene-1-phenyl-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1S)-2-(4-chloro-3-nitro-anilino)-2-oxo-1-phenyl-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1S)-2-(4-chloro-3-nitro-anilino)-2-keto-1-phenyl-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H24ClN4O5+ MolecularWeight: 447.89206

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@@H](C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H23ClN4O5/c1-2-31-21(28)25-12-10-24(11-13-25)19(15-6-4-3-5-7-15)20(27)23-16-8-9-17(22)18(14-16)26(29)30/h3-9,14,19H,2,10-13H2,1H3,(H,23,27)/p+1/t19-/m0/s1