4-[4-(phenylmethyl)piperazin-4-ium-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid

Systemtic Name: 4-[4-(phenylmethyl)piperazin-4-ium-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid Openeye Name: 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid CAS Name: 4-[4-(phenylmethyl)-1-piperazin-4-iumyl]-8-(trifluoromethyl)-3-quinolinecarboxylic acid IUPAC Name: 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid Formula: C22H21F3N3O2+ MolecularWeight: 416.41625

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C4C=CC=C(C4=NC=C3C(=O)O)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C4C=CC=C(C4=NC=C3C(=O)O)C(F)(F)F

InChI

InChI=1S/C22H20F3N3O2/c23-22(24,25)18-8-4-7-16-19(18)26-13-17(21(29)30)20(16)28-11-9-27(10-12-28)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,29,30)/p+1