(E)-4-oxidanylidene-4-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]but-2-enoate

Systemtic Name: (E)-4-oxidanylidene-4-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]but-2-enoate Openeye Name: (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]but-2-enoate CAS Name: (E)-4-oxo-4-[4-[3-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinyl]-2-butenoate IUPAC Name: (E)-4-oxo-4-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]but-2-enoate Traditional Name: (E)-4-keto-4-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazino]but-2-enoate Formula: C14H14F3N3O3 MolecularWeight: 329.27447

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=CC=[NH+]2)C(F)(F)F)C(=O)C=CC(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=C(C=CC=[NH+]2)C(F)(F)F)C(=O)/C=C/C(=O)[O-]

InChI

InChI=1S/C14H14F3N3O3/c15-14(16,17)10-2-1-5-18-13(10)20-8-6-19(7-9-20)11(21)3-4-12(22)23/h1-5H,6-9H2,(H,22,23)/b4-3+