bis(neodymium(3+));tris(propanedioate)

C9H6Nd2O12 — CID 159312291

IUPACbis(neodymium(3+));tris(propanedioate)
SMILESO=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].[Nd+3].[Nd+3]
InChIInChI=1S/3C3H4O4.2Nd/c3*4-2(5)1-3(6)7;;/h3*1H2,(H,4,5)(H,6,7);;/q;;;2*+3/p-6
InChIKeyLCRVNPQOXGSUEH-UHFFFAOYSA-H
MW594.62 g/mol
LogP-9.37
Rot. Bonds6

About bis(neodymium(3+));tris(propanedioate)

bis(neodymium(3+));tris(propanedioate) (PubChem CID 159312291) has the molecular formula C9H6Nd2O12 and a molecular weight of 594.62 g/mol. Its IUPAC name is bis(neodymium(3+));tris(propanedioate).

Molecular Properties

Compound Namebis(neodymium(3+));tris(propanedioate)
PubChem CID159312291
Molecular FormulaC9H6Nd2O12
Molecular Weight594.62 g/mol
Exact Mass589.80
IUPAC Namebis(neodymium(3+));tris(propanedioate)
SMILESO=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].[Nd+3].[Nd+3]
InChIInChI=1S/3C3H4O4.2Nd/c3*4-2(5)1-3(6)7;;/h3*1H2,(H,4,5)(H,6,7);;/q;;;2*+3/p-6
InChIKeyLCRVNPQOXGSUEH-UHFFFAOYSA-H
XLogP-9.37
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 5-9.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(neodymium(3+));tris(propanedioate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(praseodymium(3+));tris(propanedioate)
CID 159601608
hydron;propanedioate
CID 23511544
iron(2+);propanedioate
CID 14944028
azanium;iron(3+);bis(propanedioate)
CID 160868163
copper;propanedioate;hydrate
CID 155143676
butanedioate;propanedioate
CID 18423363
magnesium;butane;propanedioate
CID 18427664
tetraazanium;ethanolate;propanedioate
CID 141132679
lithium;sodium;propanedioate;propanoic acid
CID 175224860
magnesium;3-hydroxy-3-oxopropanoate;hydroxide
CID 72539803
hexakis(3-oxobutanoate);tungsten
CID 173116333
nickel(2+);3-oxobutanoate
CID 22242614

Frequently Asked Questions

What is the IUPAC name of bis(neodymium(3+));tris(propanedioate)?
The IUPAC name of bis(neodymium(3+));tris(propanedioate) (CID 159312291) is bis(neodymium(3+));tris(propanedioate).
What is the SMILES notation for bis(neodymium(3+));tris(propanedioate)?
The canonical SMILES for bis(neodymium(3+));tris(propanedioate) is O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].O=C([O-])CC(=O)[O-].[Nd+3].[Nd+3].
What is the InChIKey of bis(neodymium(3+));tris(propanedioate)?
The InChIKey is LCRVNPQOXGSUEH-UHFFFAOYSA-H. The full InChI is InChI=1S/3C3H4O4.2Nd/c3*4-2(5)1-3(6)7;;/h3*1H2,(H,4,5)(H,6,7);;/q;;;2*+3/p-6.
What are the key properties of bis(neodymium(3+));tris(propanedioate)?
bis(neodymium(3+));tris(propanedioate) has a molecular weight of 594.62 g/mol, XLogP of -9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(neodymium(3+));tris(propanedioate) is sourced from PubChem (CID 159312291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).