Geometry & MOs

Info

ID:	174202
PubChem CID:	75739491
Reduced:	OSN3C25H30 (1)
Stoich.:	ABC3D25E30 (1)
Weight, g/mol:	190.02314
ΔH_f, kcal/mol:	16.79
Dipole, Da:	1.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111194
Charge, e:	1

Chem-info

IUPAC name:

3-bromo-1-azoniabicyclo[2.2.2]octane

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC(=N2)C)CC(=O)NCC(C3=CC=CC=C3)[NH+]4CCCC4

DOS

IR

Vibrations