Geometry & MOs

Info

ID:

125313

PubChem CID:

50919649

Reduced:

FeO48C120H174 (1)

Stoich.:

AB48C120D174 (1)

Weight, g/mol:

350.026007

ΔHf, kcal/mol:

-1939.38

Dipole, Da:

20.33

IP(EA), eV:

 -7.2(-1.86)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;nickel(2+)

Drug info:

PubChemData

Smile

CC12CCC(CC1C3=CC(=O)C4C5(CCC(CC5CCC4(C3(CC2)C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O.CC12CCC(CC1C3=CC(=O)C4C5(CCC(CC5CCC4(C3(CC2)C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O.CC12CCC(CC1C3=CC(=O)C4C5(CCC(CC5CCC4(C3(CC2)C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O.[Fe]

DOS

IR

Vibrations