2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethyl 4-methylbenzoate

Systemtic Name: 2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethyl 4-methylbenzoate Openeye Name: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethyl 4-methylbenzoate CAS Name: 4-methylbenzoic acid 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]ethyl ester IUPAC Name: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethyl 4-methylbenzoate Traditional Name: 4-methylbenzoic acid 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethyl ester Formula: C20H23ClF3N3O2+2 MolecularWeight: 429.86373

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OCC[NH+]2CCN(CC2)C3=C(C=C(C=[NH+]3)C(F)(F)F)Cl

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OCC[NH+]2CCN(CC2)C3=C(C=C(C=[NH+]3)C(F)(F)F)Cl

InChI

InChI=1S/C20H21ClF3N3O2/c1-14-2-4-15(5-3-14)19(28)29-11-10-26-6-8-27(9-7-26)18-17(21)12-16(13-25-18)20(22,23)24/h2-5,12-13H,6-11H2,1H3/p+2