bis(neodymium(3+));trisulfate;hydrate

H2Nd2O13S3 — CID 53249209

IUPACbis(neodymium(3+));trisulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Nd+3].[Nd+3]
InChIInChI=1S/2Nd.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6
InChIKeyRHVPCSSKNPYQDU-UHFFFAOYSA-H
MW594.68 g/mol
LogP-4.84
Rot. Bonds

About bis(neodymium(3+));trisulfate;hydrate

bis(neodymium(3+));trisulfate;hydrate (PubChem CID 53249209) has the molecular formula H2Nd2O13S3 and a molecular weight of 594.68 g/mol. Its IUPAC name is bis(neodymium(3+));trisulfate;hydrate.

Molecular Properties

Compound Namebis(neodymium(3+));trisulfate;hydrate
PubChem CID53249209
Molecular FormulaH2Nd2O13S3
Molecular Weight594.68 g/mol
Exact Mass589.68
IUPAC Namebis(neodymium(3+));trisulfate;hydrate
SMILESO.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Nd+3].[Nd+3]
InChIInChI=1S/2Nd.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6
InChIKeyRHVPCSSKNPYQDU-UHFFFAOYSA-H
XLogP-4.84
TPSA272.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 5-4.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

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CID 6365199
sulfate trihydrate
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dialuminum;trisulfate;dotriacontahydrate
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bis(ytterbium(3+));trisulfate;octahydrate
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tris(ytterbium(3+));disulfate;octahydrate
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sodium;sulfate;heptahydrate
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CID 44601134
dialuminum;trisulfate;hexatriacontahydrate
CID 173430533
dialuminum;trisulfate;tetrahydrate
CID 169423459
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CID 57370410

Frequently Asked Questions

What is the IUPAC name of bis(neodymium(3+));trisulfate;hydrate?
The IUPAC name of bis(neodymium(3+));trisulfate;hydrate (CID 53249209) is bis(neodymium(3+));trisulfate;hydrate.
What is the SMILES notation for bis(neodymium(3+));trisulfate;hydrate?
The canonical SMILES for bis(neodymium(3+));trisulfate;hydrate is O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Nd+3].[Nd+3].
What is the InChIKey of bis(neodymium(3+));trisulfate;hydrate?
The InChIKey is RHVPCSSKNPYQDU-UHFFFAOYSA-H. The full InChI is InChI=1S/2Nd.3H2O4S.H2O/c;;3*1-5(2,3)4;/h;;3*(H2,1,2,3,4);1H2/q2*+3;;;;/p-6.
What are the key properties of bis(neodymium(3+));trisulfate;hydrate?
bis(neodymium(3+));trisulfate;hydrate has a molecular weight of 594.68 g/mol, XLogP of -4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(neodymium(3+));trisulfate;hydrate is sourced from PubChem (CID 53249209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).