Geometry & MOs

Info

ID:	124
PubChem CID:	2156
Reduced:	NI2O3C25H30 (1)
Stoich.:	AB2C3D25E30 (1)
Weight, g/mol:	646.03151
ΔH_f, kcal/mol:	-32.2
Dipole, Da:	14.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849691
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]ethyl-diethylazanium

Drug info:

PubChemData

Smile

CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I

DOS

IR

Vibrations