(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate CAS Name: 1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H21F3N3O6+ MolecularWeight: 468.40315

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=[NH+]C=C(C=C4)C(F)(F)F

Isomeric SMILES

C1CN(CCC1C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=[NH+]C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C21H20F3N3O6/c22-21(23,24)16-1-2-18(25-9-16)26-5-3-13(4-6-26)20(28)32-11-15-8-17(27(29)30)7-14-10-31-12-33-19(14)15/h1-2,7-9,13H,3-6,10-12H2/p+1