Geometry & MOs

Info

ID:

10597

PubChem CID:

105346

Reduced:

CuSNa2N6O9H22C33 (1)

Stoich.:

ABC2D6E9F22G33 (1)

Weight, g/mol:

787.026033

ΔHf, kcal/mol:

3.73

Dipole, Da:

54.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.858314

Charge, e:

 0

Chem-info

IUPAC name:

copper;disodium;5-[[2-methyl-4-[3-methyl-4-[2-[5-[(2-oxido-5-sulfonatophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=CC(=C(C=C3)[O-])C(=O)[O-])C)NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)[O-])[O-])C4=O.[Na+].[Na+].[Cu+2]

DOS

IR

Vibrations