Geometry & MOs

Info

ID:

410553

PubChem CID:

135083352

Reduced:

N11O11C19H36 (1)

Stoich.:

A11B11C19D36 (1)

Weight, g/mol:

692.1047

ΔHf, kcal/mol:

32.08

Dipole, Da:

8.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.932311

Charge, e:

 0

Chem-info

IUPAC name:

N-tert-butyl-1-(4-methyl-1,2,4-triazol-3-yl)methanimine oxide;neodymium(3+);trinitrate

Drug info:

PubChemData

Smile

CCC.CC(/[N+](=C/C1=NN=CN1C)/[O-])(C)C.CC(/[N+](=C/C1=NN=CN1C)/[O-])(C)C.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]

DOS

IR

Vibrations