methyl 3-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 3-[[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 3-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C19H22F3N3O2+2 MolecularWeight: 381.39209

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H20F3N3O2/c1-27-18(26)15-4-2-3-14(11-15)13-24-7-9-25(10-8-24)17-6-5-16(12-23-17)19(20,21)22/h2-6,11-12H,7-10,13H2,1H3/p+2