ethane-1,2-diol;bis(niobium(5+));oxalate

C12H6Nb2O22 — CID 158185859

IUPACethane-1,2-diol;bis(niobium(5+));oxalate
SMILESO=C([O-])C(=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-].OCCO.[Nb+5].[Nb+5]
InChIInChI=1S/5C2H2O4.C2H6O2.2Nb/c5*3-1(4)2(5)6;3-1-2-4;;/h5*(H,3,4)(H,5,6);3-4H,1-2H2;;/q;;;;;;2*+5/p-10
InChIKeyIHFMDMRSKMEPAJ-UHFFFAOYSA-D
MW687.97 g/mol
LogP-18.60
Rot. Bonds1

About ethane-1,2-diol;bis(niobium(5+));oxalate

ethane-1,2-diol;bis(niobium(5+));oxalate (PubChem CID 158185859) has the molecular formula C12H6Nb2O22 and a molecular weight of 687.97 g/mol. Its IUPAC name is ethane-1,2-diol;bis(niobium(5+));oxalate.

Molecular Properties

Compound Nameethane-1,2-diol;bis(niobium(5+));oxalate
PubChem CID158185859
Molecular FormulaC12H6Nb2O22
Molecular Weight687.97 g/mol
Exact Mass687.75
IUPAC Nameethane-1,2-diol;bis(niobium(5+));oxalate
SMILESO=C([O-])C(=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-].OCCO.[Nb+5].[Nb+5]
InChIInChI=1S/5C2H2O4.C2H6O2.2Nb/c5*3-1(4)2(5)6;3-1-2-4;;/h5*(H,3,4)(H,5,6);3-4H,1-2H2;;/q;;;;;;2*+5/p-10
InChIKeyIHFMDMRSKMEPAJ-UHFFFAOYSA-D
XLogP-18.60
TPSA441.76 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.97
LogP ≤ 5-18.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;ethane-1,2-diol;oxalate
CID 175096123
hydron;niobium(5+);oxalate
CID 173431799
ethane-1,2-diol carbamate
CID 18944668
strontium;ethane-1,2-diol;diacetate
CID 159361133
oxalate;rhodium(2+)
CID 22015935
cerium;oxalate
CID 8762
chromium(6+);oxalate
CID 138397959
tetrapotassium;octakis(cadmium(2+));oxalate
CID 173357268
cesium oxalate
CID 53436195
oxalate;silicon(4+)
CID 19840044
diazanium;oxalate
CID 14213
oxalate;bis(ruthenium(3+))
CID 57371303

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(niobium(5+));oxalate?
The IUPAC name of ethane-1,2-diol;bis(niobium(5+));oxalate (CID 158185859) is ethane-1,2-diol;bis(niobium(5+));oxalate.
What is the SMILES notation for ethane-1,2-diol;bis(niobium(5+));oxalate?
The canonical SMILES for ethane-1,2-diol;bis(niobium(5+));oxalate is O=C([O-])C(=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-].OCCO.[Nb+5].[Nb+5].
What is the InChIKey of ethane-1,2-diol;bis(niobium(5+));oxalate?
The InChIKey is IHFMDMRSKMEPAJ-UHFFFAOYSA-D. The full InChI is InChI=1S/5C2H2O4.C2H6O2.2Nb/c5*3-1(4)2(5)6;3-1-2-4;;/h5*(H,3,4)(H,5,6);3-4H,1-2H2;;/q;;;;;;2*+5/p-10.
What are the key properties of ethane-1,2-diol;bis(niobium(5+));oxalate?
ethane-1,2-diol;bis(niobium(5+));oxalate has a molecular weight of 687.97 g/mol, XLogP of -18.60, 1 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(niobium(5+));oxalate is sourced from PubChem (CID 158185859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).