5-tert-butyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzene-1,2-diol

Systemtic Name: 5-tert-butyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzene-1,2-diol Openeye Name: 5-tert-butyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzene-1,2-diol CAS Name: 5-tert-butyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]methyl]benzene-1,2-diol IUPAC Name: 5-tert-butyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzene-1,2-diol Traditional Name: 5-tert-butyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyrocatechol Formula: C22H28F3N2O2+ MolecularWeight: 409.46513

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27F3N2O2/c1-21(2,3)17-11-15(20(29)19(28)13-17)14-26-7-9-27(10-8-26)18-6-4-5-16(12-18)22(23,24)25/h4-6,11-13,28-29H,7-10,14H2,1-3H3/p+1