ethyl (2S)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanoate

Systemtic Name: ethyl (2S)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanoate Openeye Name: ethyl (2S)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanoate CAS Name: (2S)-2-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanoate Traditional Name: (2S)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propionic acid ethyl ester Formula: C15H22F3N3O2+2 MolecularWeight: 333.34929

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)[NH+]1CCN(CC1)C2=[NH+]C=C(C=C2)C(F)(F)F

Isomeric SMILES

CCOC(=O)[C@H](C)[NH+]1CCN(CC1)C2=[NH+]C=C(C=C2)C(F)(F)F

InChI

InChI=1S/C15H20F3N3O2/c1-3-23-14(22)11(2)20-6-8-21(9-7-20)13-5-4-12(10-19-13)15(16,17)18/h4-5,10-11H,3,6-9H2,1-2H3/p+2/t11-/m0/s1