(phenylmethyl) 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]ethanoate Openeye Name: benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate CAS Name: 2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidin-1-iumyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetate Traditional Name: 2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-ium-1-yl]acetic acid benzyl ester Formula: C21H22F3N4O2+ MolecularWeight: 419.42019

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1N2C3=C(C=C(C=C3)C(F)(F)F)N=N2)CC(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCC1N2C3=C(C=C(C=C3)C(F)(F)F)N=N2)CC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C21H21F3N4O2/c22-21(23,24)16-6-7-19-18(12-16)25-26-28(19)17-8-10-27(11-9-17)13-20(29)30-14-15-4-2-1-3-5-15/h1-7,12,17H,8-11,13-14H2/p+1