[2-(1-adamantyl)-2-oxidanylidene-ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate CAS Name: 1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinecarboxylic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C24H30F3N2O3+ MolecularWeight: 451.50181

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3)C5=[NH+]C=C(C=C5)C(F)(F)F

Isomeric SMILES

C1CN(CCC1C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3)C5=[NH+]C=C(C=C5)C(F)(F)F

InChI

InChI=1S/C24H29F3N2O3/c25-24(26,27)19-1-2-21(28-13-19)29-5-3-18(4-6-29)22(31)32-14-20(30)23-10-15-7-16(11-23)9-17(8-15)12-23/h1-2,13,15-18H,3-12,14H2/p+1