ethyl 5-cyano-6-piperazin-4-ium-1-yl-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate

Systemtic Name: ethyl 5-cyano-6-piperazin-4-ium-1-yl-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate Openeye Name: ethyl 5-cyano-6-piperazin-4-ium-1-yl-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate CAS Name: 5-cyano-6-(1-piperazin-4-iumyl)-2-(trifluoromethyl)-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 5-cyano-6-piperazin-4-ium-1-yl-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate Traditional Name: 5-cyano-6-piperazin-4-ium-1-yl-2-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C14H17F3N4O2+2 MolecularWeight: 330.30559

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CC[NH2+]CC2)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CC[NH2+]CC2)C(F)(F)F

InChI

InChI=1S/C14H15F3N4O2/c1-2-23-13(22)10-7-9(8-18)12(20-11(10)14(15,16)17)21-5-3-19-4-6-21/h7,19H,2-6H2,1H3/p+2