Geometry & MOs

Info

ID:

412184

PubChem CID:

135085059

Reduced:

FeN2C26H40 (1)

Stoich.:

AB2C26D40 (1)

Weight, g/mol:

654.0408

ΔHf, kcal/mol:

199.97

Dipole, Da:

7.58

IP(EA), eV:

 -7.37(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[[2-[2-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-6-methylphenyl]-3-methylphenyl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;dibromide

Drug info:

PubChemData

Smile

[CH3-].[CH3-].CC.C[C-]1C(=C(C(=C1C)C)C)C.C1CCN(C1)C2=C3[CH-]C=CC3=NC=C2.[Fe+4]

DOS

IR

Vibrations