Geometry & MOs

Info

ID:	176809
PubChem CID:	76101749
Reduced:	SO3C28H38 (1)
Stoich.:	AB3C28D38 (1)
Weight, g/mol:	568.184186
ΔH_f, kcal/mol:	-94.22
Dipole, Da:	3.06
IP(EA), eV:	-8.64(0.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-benzhydryl-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-chloro-1-methyl-1-azoniabicyclo[2.2.2]octane

Drug info:

PubChemData

Smile

C1CC2C(C(C1O2)CCCCSCCC#CCC3=CC=CC=C3)CC=CCCCC(=O)O

DOS

IR

Vibrations