phenyl 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanesulfonate CAS Name: 2-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanesulfonate Traditional Name: 2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]ethanesulfonic acid phenyl ester Formula: C18H22F3N3O3S+2 MolecularWeight: 417.44579

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCS(=O)(=O)OC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CCS(=O)(=O)OC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C18H20F3N3O3S/c19-18(20,21)15-6-7-17(22-14-15)24-10-8-23(9-11-24)12-13-28(25,26)27-16-4-2-1-3-5-16/h1-7,14H,8-13H2/p+2