Geometry & MOs

Info

ID:

125386

PubChem CID:

50922086

Reduced:

CuN2O4S4F24C62H64 (1)

Stoich.:

AB2C4D4E24F62G64 (1)

Weight, g/mol:

445.051101

ΔHf, kcal/mol:

-1306.75

Dipole, Da:

10.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.145533

Charge, e:

 2

Chem-info

IUPAC name:

dioxidanium;manganese(2+);3-methylpiperidin-1-ide-2-sulfonic acid;3-methyl-2H-pyridin-1-ide-2-sulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)C2CCCCC2)C3=C(C(C(C3(F)F)(F)F)(F)F)C4=C(SC(=C4)C5CC[N-]CC5)C.CC1=C(C=C(S1)C2CCCCC2)C3=C(C(C(C3(F)F)(F)F)(F)F)C4=C(SC(=C4)C5=CC[N-]C=C5)C.C(C(C(F)(F)F)O)C(C(F)(F)F)O.C(C(C(F)(F)F)O)C(C(F)(F)F)O.[Cu+2]

DOS

IR

Vibrations