ethyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate CAS Name: 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[3-cyano-5-ethoxycarbonyl-6-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate Traditional Name: 4-[5-carbethoxy-3-cyano-6-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylic acid ethyl ester Formula: C17H20F3N4O4+ MolecularWeight: 401.36031

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCN(CC2)C(=O)OCC)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCN(CC2)C(=O)OCC)C(F)(F)F

InChI

InChI=1S/C17H19F3N4O4/c1-3-27-15(25)12-9-11(10-21)14(22-13(12)17(18,19)20)23-5-7-24(8-6-23)16(26)28-4-2/h9H,3-8H2,1-2H3/p+1