trisodium;carboxy carbonate;dihydrate

C6H7Na3O17 — CID 140596091

IUPACtrisodium;carboxy carbonate;dihydrate
SMILESO.O.O=C([O-])OC(=O)O.O=C([O-])OC(=O)O.O=C([O-])OC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C2H2O5.3Na.2H2O/c3*3-1(4)7-2(5)6;;;;;/h3*(H,3,4)(H,5,6);;;;2*1H2/q;;;3*+1;;/p-3
InChIKeyZNXQQQIOFZAIDJ-UHFFFAOYSA-K
MW420.08 g/mol
LogP-13.56
Rot. Bonds

About trisodium;carboxy carbonate;dihydrate

trisodium;carboxy carbonate;dihydrate (PubChem CID 140596091) has the molecular formula C6H7Na3O17 and a molecular weight of 420.08 g/mol. Its IUPAC name is trisodium;carboxy carbonate;dihydrate.

Molecular Properties

Compound Nametrisodium;carboxy carbonate;dihydrate
PubChem CID140596091
Molecular FormulaC6H7Na3O17
Molecular Weight420.08 g/mol
Exact Mass419.94
IUPAC Nametrisodium;carboxy carbonate;dihydrate
SMILESO.O.O=C([O-])OC(=O)O.O=C([O-])OC(=O)O.O=C([O-])OC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/3C2H2O5.3Na.2H2O/c3*3-1(4)7-2(5)6;;;;;/h3*(H,3,4)(H,5,6);;;;2*1H2/q;;;3*+1;;/p-3
InChIKeyZNXQQQIOFZAIDJ-UHFFFAOYSA-K
XLogP-13.56
TPSA322.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.08
LogP ≤ 5-13.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

carboxy hydrogen carbonate;hydrochloride
CID 141485807
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
carboxylato carbonate;thorium(2+)
CID 21149383
carboxylato carbonate;bis(samarium(3+))
CID 160687962
carboxylato carbonate;iron(3+)
CID 172818813
magnesium carboxylato carbonate
CID 87890039
trisodium;hydrogen carbonate;carbonate;dihydrate
CID 91886149
carboxylatooxycarbonyl carbonate;bis(gadolinium(3+))
CID 170843196
carboxy hydrogen carbonate;dichloromethane
CID 88783649
disodium;carbonate;hydrate
CID 2735133
dicarboxy carbonate
CID 18671322
cesium;potassium;carboxylatooxycarbonyl carbonate
CID 174165319

Frequently Asked Questions

What is the IUPAC name of trisodium;carboxy carbonate;dihydrate?
The IUPAC name of trisodium;carboxy carbonate;dihydrate (CID 140596091) is trisodium;carboxy carbonate;dihydrate.
What is the SMILES notation for trisodium;carboxy carbonate;dihydrate?
The canonical SMILES for trisodium;carboxy carbonate;dihydrate is O.O.O=C([O-])OC(=O)O.O=C([O-])OC(=O)O.O=C([O-])OC(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;carboxy carbonate;dihydrate?
The InChIKey is ZNXQQQIOFZAIDJ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C2H2O5.3Na.2H2O/c3*3-1(4)7-2(5)6;;;;;/h3*(H,3,4)(H,5,6);;;;2*1H2/q;;;3*+1;;/p-3.
What are the key properties of trisodium;carboxy carbonate;dihydrate?
trisodium;carboxy carbonate;dihydrate has a molecular weight of 420.08 g/mol, XLogP of -13.56, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;carboxy carbonate;dihydrate is sourced from PubChem (CID 140596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).