Geometry & MOs

Info

ID:	411951
PubChem CID:	135084807
Reduced:	N2O2F3C28H30 (1)
Stoich.:	A2B2C3D28E30 (1)
Weight, g/mol:	548.12863
ΔH_f, kcal/mol:	-152.92
Dipole, Da:	7.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.277485
Charge, e:	0

Chem-info

IUPAC name:

(S)-[5-ethenyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;bromide

Drug info:

PubChemData

Smile

COC1=CC2=C(C=CN=C2C=C1)[C@@H](C3CC4CC[N+]3(CC4C=C)CC5=CC=C(C=C5)C(F)(F)F)O

DOS

IR

Vibrations