Geometry & MOs

Info

ID:	411928
PubChem CID:	135084784
Reduced:	ON2F3C26H26 (1)
Stoich.:	AB2C3D26E26 (1)
Weight, g/mol:	444.196841
ΔH_f, kcal/mol:	-81.81
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.311541
Charge, e:	0

Chem-info

IUPAC name:

(R)-[5-ethenyl-1-[(2-ethynylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;chloride

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)F

DOS

IR

Vibrations