2-[1,1-diethyl-2-[(phenylmethyl)amino]-3-(trifluoromethyl)-2H-indol-1-ium-3-yl]ethanoate

Systemtic Name: 2-[1,1-diethyl-2-[(phenylmethyl)amino]-3-(trifluoromethyl)-2H-indol-1-ium-3-yl]ethanoate Openeye Name: 2-[2-(benzylamino)-1,1-diethyl-3-(trifluoromethyl)indolin-1-ium-3-yl]acetate CAS Name: 2-[1,1-diethyl-2-[(phenylmethyl)amino]-3-(trifluoromethyl)-2H-indol-1-ium-3-yl]acetate IUPAC Name: 2-[2-(benzylamino)-1,1-diethyl-3-(trifluoromethyl)-2H-indol-1-ium-3-yl]acetate Traditional Name: 2-[2-(benzylamino)-1,1-diethyl-3-(trifluoromethyl)indolin-1-ium-3-yl]acetate Formula: C22H25F3N2O2 MolecularWeight: 406.44131

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(C(C(C2=CC=CC=C21)(CC(=O)[O-])C(F)(F)F)NCC3=CC=CC=C3)CC

Isomeric SMILES

CC[N+]1(C(C(C2=CC=CC=C21)(CC(=O)[O-])C(F)(F)F)NCC3=CC=CC=C3)CC

InChI

InChI=1S/C22H25F3N2O2/c1-3-27(4-2)18-13-9-8-12-17(18)21(14-19(28)29,22(23,24)25)20(27)26-15-16-10-6-5-7-11-16/h5-13,20,26H,3-4,14-15H2,1-2H3