Geometry & MOs

Info

ID:	412284
PubChem CID:	135085169
Reduced:	OF2N2C26H27 (1)
Stoich.:	AB2C2D26E27 (1)
Weight, g/mol:	500.12748
ΔH_f, kcal/mol:	-43.03
Dipole, Da:	4.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.266125
Charge, e:	0

Chem-info

IUPAC name:

(R)-[1-[(2,5-difluorophenyl)methyl]-5-ethenyl-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=C(C=C(C=C5)F)F

DOS

IR

Vibrations