Geometry & MOs

Info

ID:	412290
PubChem CID:	135085175
Reduced:	ON2F4H25C26 (1)
Stoich.:	AB2C4D25E26 (1)
Weight, g/mol:	554.09922
ΔH_f, kcal/mol:	-119.17
Dipole, Da:	7.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.486806
Charge, e:	0

Chem-info

IUPAC name:

(R)-[5-ethenyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

Drug info:

PubChemData

Smile

C=CC1C[N+]2(CCC1CC2[C@@H](C3=CC=NC4=CC=CC=C34)O)CC5=CC(=C(C(=C5F)F)F)F

DOS

IR

Vibrations