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

Systemtic Name: ethyl 5-cyano-6-(1,4-diazepan-4-ium-1-yl)-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate Openeye Name: ethyl 5-cyano-6-(1,4-diazepan-4-ium-1-yl)-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate CAS Name: 5-cyano-6-(1,4-diazepan-4-ium-1-yl)-2-(trifluoromethyl)-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 5-cyano-6-(1,4-diazepan-4-ium-1-yl)-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate Traditional Name: 5-cyano-6-(1,4-diazepan-4-ium-1-yl)-2-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C15H19F3N4O2+2 MolecularWeight: 344.33217

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCC[NH2+]CC2)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCC[NH2+]CC2)C(F)(F)F

InChI

InChI=1S/C15H17F3N4O2/c1-2-24-14(23)11-8-10(9-19)13(21-12(11)15(16,17)18)22-6-3-4-20-5-7-22/h8,20H,2-7H2,1H3/p+2