Geometry & MOs

Info

ID:	412282
PubChem CID:	135085167
Reduced:	BrON2C26H28 (1)
Stoich.:	ABC2D26E28 (1)
Weight, g/mol:	500.12748
ΔH_f, kcal/mol:	54.97
Dipole, Da:	3.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.266377
Charge, e:	0

Chem-info

IUPAC name:

(R)-[1-[(2,4-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=CC(=CC=C5)Br

DOS

IR

Vibrations