nickelous;dinitrate;hexahydrate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for nickelous;dinitrate;hexahydrate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is nickelous;dinitrate;hexahydrate?

The molecule nickelous;dinitrate;hexahydrate presents a molecular formula of H12N2NiO12 and its IUPAC name is nickel(2+);dinitrate;hexahydrate.

3D structure

Cartesian coordinates

Geometry of nickelous;dinitrate;hexahydrate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

nickelous;dinitrate;hexahydrate AOPCKOPZYFFEDA-UHFFFAOYSA-N chemical compound 2D structure molecule svg
nickelous;dinitrate;hexahydrate

 

Molecule descriptors

 
IUPAC namenickelous;dinitrate;hexahydrate
InChI codeInChI=1S/2NO3.Ni.6H2O/c2*2-1(3)4;;;;;;;/h;;;6*1H2/q2*-1;+2;;;;;;
InChI KeyAOPCKOPZYFFEDA-UHFFFAOYSA-N
SMILES[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Ni+2]

Physico-Chemical properties

IUPAC namenickel(2+);dinitrate;hexahydrate
Molecular formulaH12N2NiO12
Molecular weight290.80
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP
Topological polar surface area132

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.