dicalcium;tetranitrate;tetrahydrate

H8Ca2N4O16 — CID 157337195

IUPACdicalcium;tetranitrate;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.4NO3.4H2O/c;;4*2-1(3)4;;;;/h;;;;;;4*1H2/q2*+2;4*-1;;;;
InChIKeyBFYUFBJEMARQGA-UHFFFAOYSA-N
MW400.23 g/mol
LogP-5.02
Rot. Bonds

About dicalcium;tetranitrate;tetrahydrate

dicalcium;tetranitrate;tetrahydrate (PubChem CID 157337195) has the molecular formula H8Ca2N4O16 and a molecular weight of 400.23 g/mol. Its IUPAC name is dicalcium;tetranitrate;tetrahydrate.

Molecular Properties

Compound Namedicalcium;tetranitrate;tetrahydrate
PubChem CID157337195
Molecular FormulaH8Ca2N4O16
Molecular Weight400.23 g/mol
Exact Mass399.92
IUPAC Namedicalcium;tetranitrate;tetrahydrate
SMILESO.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.4NO3.4H2O/c;;4*2-1(3)4;;;;/h;;;;;;4*1H2/q2*+2;4*-1;;;;
InChIKeyBFYUFBJEMARQGA-UHFFFAOYSA-N
XLogP-5.02
TPSA390.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.23
LogP ≤ 5-5.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

calcium;nitrate;hexahydrate
CID 22138076
calcium;potassium;dinitrate;hydrate
CID 172855614
calcium;potassium;hydride;nitrate;decahydrate
CID 175010949
rhodium;nitrate;hexahydrate
CID 173235317
bismuth;calcium;pentanitrate
CID 160831581
beryllium;nitrate;tetrahydrate
CID 19806872
ytterbium;nitrate;tetrahydrate
CID 18185938
bis(yttrium(3+));hexanitrate;heptahydrate
CID 139054016
holmium;nitrate;trihydrate
CID 173334305
platinum(2+);dinitrate;hydrate
CID 172723097
cobalt;nitrate;tetrahydrate
CID 173115320
rhodium(3+);trinitrate;hexahydrate
CID 159957090

Frequently Asked Questions

What is the IUPAC name of dicalcium;tetranitrate;tetrahydrate?
The IUPAC name of dicalcium;tetranitrate;tetrahydrate (CID 157337195) is dicalcium;tetranitrate;tetrahydrate.
What is the SMILES notation for dicalcium;tetranitrate;tetrahydrate?
The canonical SMILES for dicalcium;tetranitrate;tetrahydrate is O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;tetranitrate;tetrahydrate?
The InChIKey is BFYUFBJEMARQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2Ca.4NO3.4H2O/c;;4*2-1(3)4;;;;/h;;;;;;4*1H2/q2*+2;4*-1;;;;.
What are the key properties of dicalcium;tetranitrate;tetrahydrate?
dicalcium;tetranitrate;tetrahydrate has a molecular weight of 400.23 g/mol, XLogP of -5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;tetranitrate;tetrahydrate is sourced from PubChem (CID 157337195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).