octacesium;oxalate;dihydrate

C8H4Cs8O18 — CID 164888483

IUPACoctacesium;oxalate;dihydrate
SMILESO.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
InChIInChI=1S/4C2H2O4.8Cs.2H2O/c4*3-1(4)2(5)6;;;;;;;;;;/h4*(H,3,4)(H,5,6);;;;;;;;;2*1H2/q;;;;8*+1;;/p-8
InChIKeyYVXCOZXKZTUBSM-UHFFFAOYSA-F
MW1451.34 g/mol
LogP-39.67
Rot. Bonds

About octacesium;oxalate;dihydrate

octacesium;oxalate;dihydrate (PubChem CID 164888483) has the molecular formula C8H4Cs8O18 and a molecular weight of 1451.34 g/mol. Its IUPAC name is octacesium;oxalate;dihydrate.

Molecular Properties

Compound Nameoctacesium;oxalate;dihydrate
PubChem CID164888483
Molecular FormulaC8H4Cs8O18
Molecular Weight1451.34 g/mol
Exact Mass1451.18
IUPAC Nameoctacesium;oxalate;dihydrate
SMILESO.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+]
InChIInChI=1S/4C2H2O4.8Cs.2H2O/c4*3-1(4)2(5)6;;;;;;;;;;/h4*(H,3,4)(H,5,6);;;;;;;;;2*1H2/q;;;;8*+1;;/p-8
InChIKeyYVXCOZXKZTUBSM-UHFFFAOYSA-F
XLogP-39.67
TPSA384.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001451.34
LogP ≤ 5-39.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octacesium;oxalate;dihydrate?
The IUPAC name of octacesium;oxalate;dihydrate (CID 164888483) is octacesium;oxalate;dihydrate.
What is the SMILES notation for octacesium;oxalate;dihydrate?
The canonical SMILES for octacesium;oxalate;dihydrate is O.O.O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].O=C([O-])C(=O)[O-].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].
What is the InChIKey of octacesium;oxalate;dihydrate?
The InChIKey is YVXCOZXKZTUBSM-UHFFFAOYSA-F. The full InChI is InChI=1S/4C2H2O4.8Cs.2H2O/c4*3-1(4)2(5)6;;;;;;;;;;/h4*(H,3,4)(H,5,6);;;;;;;;;2*1H2/q;;;;8*+1;;/p-8.
What are the key properties of octacesium;oxalate;dihydrate?
octacesium;oxalate;dihydrate has a molecular weight of 1451.34 g/mol, XLogP of -39.67, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for octacesium;oxalate;dihydrate is sourced from PubChem (CID 164888483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).