Geometry & MOs

Info

ID:

84585

PubChem CID:

49868141

Reduced:

HgNa2O6C12H13 (1)

Stoich.:

AB2C6D12E13 (1)

Weight, g/mol:

561.27046

ΔHf, kcal/mol:

-332.9

Dipole, Da:

14.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762564

Charge, e:

 0

Chem-info

IUPAC name:

(6S,9S,12R,13S,14S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azoniaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol;chloride

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(CC(C[Hg])O)(C(=O)[O-])C(=O)[O-].O.[Na+].[Na+]

DOS

IR

Vibrations