Geometry & MOs

Info

ID:	228771
PubChem CID:	87565729
Reduced:	NPS2O3C8H14 (1)
Stoich.:	ABC2D3E8F14 (1)
Weight, g/mol:	542.027907
ΔH_f, kcal/mol:	-163.28
Dipole, Da:	2.82
IP(EA), eV:	-9.54(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(4S)-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)-5-sulfanylidene-1-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CCCSP(=S)(O)OCC1=CC(=NO1)C

DOS

IR

Vibrations