1-(4-pentylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(4-pentylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(4-pentylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone CAS Name: 1-(4-pentylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(4-pentylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(4-amylphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone Formula: C23H30F3N3O+2 MolecularWeight: 421.49901

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C(=O)C[NH+]2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C(=O)C[NH+]2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C23H28F3N3O/c1-2-3-4-5-18-6-8-19(9-7-18)21(30)17-28-12-14-29(15-13-28)22-11-10-20(16-27-22)23(24,25)26/h6-11,16H,2-5,12-15,17H2,1H3/p+2