Geometry & MOs

Info

ID:	125723
PubChem CID:	50935504
Reduced:	BrN2O4C25H31 (1)
Stoich.:	AB2C4D25E31 (1)
Weight, g/mol:	268.206525
ΔH_f, kcal/mol:	-108.46
Dipole, Da:	3.76
IP(EA), eV:	-8.6(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(1R,5R)-1,3,3-trimethyl-6-(3-phenylprop-2-ynyl)-6-azoniabicyclo[3.2.1]octane

Drug info:

PubChemData

Smile

CCN1C=C(C(=N1)C(=O)OC[C@]23CO[C@H]([C@H]([C@H]2C)C(=C[C@H]3C)C)C4=CC=C(C=C4)OC)Br

DOS

IR

Vibrations