Geometry & MOs

Info

ID:

169095

PubChem CID:

75063045

Reduced:

SN3F9O12H34C38 (1)

Stoich.:

AB3C9D12E34F38 (1)

Weight, g/mol:

492.249846

ΔHf, kcal/mol:

-909.58

Dipole, Da:

14.88

IP(EA), eV:

 -9.25(-2.99)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazolidin-1-ium-1-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1OC(=O)C(CC3=CC=C(C=C3)O)[NH3+])OC(=C(C2=O)C4=[NH+]C(=CS4)C)C(CC5=CC=C(C=C5)O)[NH3+].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations