dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate

H4Ca2N4O18S2 — CID 158774863

IUPACdicalcium;bis(sulfur dioxide);tetranitrate;dihydrate
SMILESO.O.O=S=O.O=S=O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.4NO3.2O2S.2H2O/c;;4*2-1(3)4;2*1-3-2;;/h;;;;;;;;2*1H2/q2*+2;4*-1;;;;
InChIKeyVDDXZDBISOHLNG-UHFFFAOYSA-N
MW492.33 g/mol
LogP-4.71
Rot. Bonds

About dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate

dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate (PubChem CID 158774863) has the molecular formula H4Ca2N4O18S2 and a molecular weight of 492.33 g/mol. Its IUPAC name is dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate.

Molecular Properties

Compound Namedicalcium;bis(sulfur dioxide);tetranitrate;dihydrate
PubChem CID158774863
Molecular FormulaH4Ca2N4O18S2
Molecular Weight492.33 g/mol
Exact Mass491.82
IUPAC Namedicalcium;bis(sulfur dioxide);tetranitrate;dihydrate
SMILESO.O.O=S=O.O=S=O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2].[Ca+2]
InChIInChI=1S/2Ca.4NO3.2O2S.2H2O/c;;4*2-1(3)4;2*1-3-2;;/h;;;;;;;;2*1H2/q2*+2;4*-1;;;;
InChIKeyVDDXZDBISOHLNG-UHFFFAOYSA-N
XLogP-4.71
TPSA396.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 5-4.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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
dicalcium;tetranitrate;tetrahydrate
CID 157337195
calcium;potassium;dinitrate;hydrate
CID 172855614
calcium;potassium;hydride;nitrate;decahydrate
CID 175010949
bismuth;calcium;pentanitrate
CID 160831581
rhodium;nitrate;hexahydrate
CID 173235317
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

Frequently Asked Questions

What is the IUPAC name of dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate?
The IUPAC name of dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate (CID 158774863) is dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate.
What is the SMILES notation for dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate?
The canonical SMILES for dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate is O.O.O=S=O.O=S=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;bis(sulfur dioxide);tetranitrate;dihydrate?
The InChIKey is VDDXZDBISOHLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/2Ca.4NO3.2O2S.2H2O/c;;4*2-1(3)4;2*1-3-2;;/h;;;;;;;;2*1H2/q2*+2;4*-1;;;;.
What are the key properties of dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate?
dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate has a molecular weight of 492.33 g/mol, XLogP of -4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;bis(sulfur dioxide);tetranitrate;dihydrate is sourced from PubChem (CID 158774863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).