Geometry & MOs

Info

ID:	144110
PubChem CID:	53312907
Reduced:	F3O4N5H18C26 (1)
Stoich.:	A3B4C5D18E26 (1)
Weight, g/mol:	486.084711
ΔH_f, kcal/mol:	-156.81
Dipole, Da:	3.16
IP(EA), eV:	-8.84(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen(2-);trifluoromethanesulfonate;hydroxide

Drug info:

PubChemData

Smile

C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N=C4.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations