Geometry & MOs

Info

ID:

443167

PubChem CID:

135257918

Reduced:

O8N13C44H65 (1)

Stoich.:

A8B13C44D65 (1)

Weight, g/mol:

544.544398

ΔHf, kcal/mol:

-219.4

Dipole, Da:

3.15

IP(EA), eV:

 -8.58(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[2-(3,3-diethylazetidin-1-yl)-2-methylpropyl]-3-[5-(4,4-diethylpiperidin-1-yl)-2,5-dimethylhexan-2-yl]-3,9-diazabicyclo[4.2.1]nonane

Drug info:

PubChemData

Smile

CCCC[C@@H](COCCC[C@@H](CO)NC1=NC(=NC=C1OCCOCC2=CC3=C(C=C2)C=CN=C3COC4=CN=C(N=C4N[C@@H](CCC)CO)N)N)NC5=NC(=NC=C5OCCOC)N

DOS

IR

Vibrations