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

Systemtic Name: 1-(3-methyl-1-benzothiophen-2-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(3-methylbenzothiophen-2-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone CAS Name: 1-(3-methyl-1-benzothiophen-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(3-methyl-1-benzothiophen-2-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(3-methylbenzothiophen-2-yl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanone Formula: C21H22F3N3OS+2 MolecularWeight: 421.47909

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=CC=CC=C12)C(=O)C[NH+]3CCN(CC3)C4=[NH+]C=C(C=C4)C(F)(F)F

Isomeric SMILES

CC1=C(SC2=CC=CC=C12)C(=O)C[NH+]3CCN(CC3)C4=[NH+]C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C21H20F3N3OS/c1-14-16-4-2-3-5-18(16)29-20(14)17(28)13-26-8-10-27(11-9-26)19-7-6-15(12-25-19)21(22,23)24/h2-7,12H,8-11,13H2,1H3/p+2