Geometry & MOs

Info

ID:	411947
PubChem CID:	135084803
Reduced:	BrO2N3C28H30 (1)
Stoich.:	AB2C3D28E30 (1)
Weight, g/mol:	590.04297
ΔH_f, kcal/mol:	21.78
Dipole, Da:	10.72
IP(EA), eV:	-8.29(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(S)-[5-ethenyl-1-[(4-iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;bromide

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@H](C3CC4CC[N+]3(CC4C=C)CC5=CC=CC=C5C#N)O.[Br-]

DOS

IR

Vibrations