Geometry & MOs

Info

ID:

389037

PubChem CID:

134990954

Reduced:

S5N7Na7O42C81H84 (1)

Stoich.:

A5B7C7D42E81F84 (1)

Weight, g/mol:

366.157957

ΔHf, kcal/mol:

-1998.82

Dipole, Da:

46.39

IP(EA), eV:

 -8.53(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

Drug info:

PubChemData

Smile

COC1C(C(C(C(O1)COS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)[O-])OC3C(C(C(C(O3)COS(=O)(=O)[O-])OC4C(C(C(C(O4)C(=O)[O-])OC5C(C(C(C(O5)COS(=O)(=O)[O-])OCC6=CC=CC=C6)OCC7=CC=CC=C7)N=[N+]=[N-])OCC8=CC=CC=C8)OCC9=CC=CC=C9)OS(=O)(=O)[O-])N=[N+]=[N-])OCC1=CC=CC=C1)OS(=O)(=O)[O-])OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations