Geometry & MOs

Info

ID:	412292
PubChem CID:	135085177
Reduced:	ON2F5H24C26 (1)
Stoich.:	AB2C5D24E26 (1)
Weight, g/mol:	522.1682
ΔH_f, kcal/mol:	-162.37
Dipole, Da:	10.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.174719
Charge, e:	0

Chem-info

IUPAC name:

4-[(R)-[5-ethenyl-1-[(2-fluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;bromide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations