5-oxidanylidene-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]pentanoate

Systemtic Name: 5-oxidanylidene-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]pentanoate Openeye Name: 5-oxo-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]pentanoate CAS Name: 5-oxo-5-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepan-1-yl]pentanoate IUPAC Name: 5-oxo-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]pentanoate Traditional Name: 5-keto-5-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]valerate Formula: C16H20F3N3O3 MolecularWeight: 359.34351

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CCCC(=O)[O-])C2=[NH+]C=C(C=C2)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C(=O)CCCC(=O)[O-])C2=[NH+]C=C(C=C2)C(F)(F)F

InChI

InChI=1S/C16H20F3N3O3/c17-16(18,19)12-5-6-13(20-11-12)21-7-2-8-22(10-9-21)14(23)3-1-4-15(24)25/h5-6,11H,1-4,7-10H2,(H,24,25)