Geometry & MOs

Info

ID:	411934
PubChem CID:	135084790
Reduced:	OF2N2C29H31 (1)
Stoich.:	AB2C2D29E31 (1)
Weight, g/mol:	558.14936
ΔH_f, kcal/mol:	-22.73
Dipole, Da:	4.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.245096
Charge, e:	0

Chem-info

IUPAC name:

4-[(R)-[5-ethenyl-1-[(2,3,4-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline;bromide

Drug info:

PubChemData

Smile

C=CCO[C@@H](C1CC2CC[N+]1(CC2C=C)CC3=C(C=C(C=C3)F)F)C4=CC=NC5=CC=CC=C45

DOS

IR

Vibrations