1-[2-nitro-4-(trifluoromethyl)phenyl]-4-phenylmethoxycarbonyl-piperazin-1-ium-1-carboxylic acid

Systemtic Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-phenylmethoxycarbonyl-piperazin-1-ium-1-carboxylic acid Openeye Name: 4-benzyloxycarbonyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-carboxylic acid CAS Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-phenylmethoxycarbonyl-1-piperazin-1-iumcarboxylic acid IUPAC Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-phenylmethoxycarbonylpiperazin-1-ium-1-carboxylic acid Traditional Name: 4-carbobenzoxy-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-carboxylic acid Formula: C20H19F3N3O6+ MolecularWeight: 454.37657

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCN1C(=O)OCC2=CC=CC=C2)(C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1C[N+](CCN1C(=O)OCC2=CC=CC=C2)(C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C20H18F3N3O6/c21-20(22,23)15-6-7-17(16(12-15)25(30)31)26(19(28)29)10-8-24(9-11-26)18(27)32-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/p+1