Geometry & MOs

Info

ID:	54280
PubChem CID:	16957358
Reduced:	NB2O4F8H22C24 (1)
Stoich.:	AB2C4D8E22F24 (1)
Weight, g/mol:	471.16343
ΔH_f, kcal/mol:	-741.24
Dipole, Da:	17.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770728
Charge, e:	0

Chem-info

IUPAC name:

[3-[4-(1-adamantyl)phenoxy]-2-hydroxypropyl]-trimethylazanium;iodide

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.[B-](F)(F)(F)F.COC1=CC=C(C=C1)C2=CC(=[NH+]C3=C(C=C(C=C3)OC)OC)C4=CC=CC=C4O2

DOS

IR

Vibrations