azanium;cerium(3+);sulfuric acid;disulfate

H6CeNO12S3 — CID 172712880

IUPACazanium;cerium(3+);sulfuric acid;disulfate
SMILESO=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ce+3].[NH4+]
InChIInChI=1S/Ce.H3N.3H2O4S/c;;3*1-5(2,3)4/h;1H3;3*(H2,1,2,3,4)/q+3;;;;/p-3
InChIKeyFMAFYXBYWYZIHE-UHFFFAOYSA-K
MW448.36 g/mol
LogP-2.95
Rot. Bonds

About azanium;cerium(3+);sulfuric acid;disulfate

azanium;cerium(3+);sulfuric acid;disulfate (PubChem CID 172712880) has the molecular formula H6CeNO12S3 and a molecular weight of 448.36 g/mol. Its IUPAC name is azanium;cerium(3+);sulfuric acid;disulfate.

Molecular Properties

Compound Nameazanium;cerium(3+);sulfuric acid;disulfate
PubChem CID172712880
Molecular FormulaH6CeNO12S3
Molecular Weight448.36 g/mol
Exact Mass447.81
IUPAC Nameazanium;cerium(3+);sulfuric acid;disulfate
SMILESO=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ce+3].[NH4+]
InChIInChI=1S/Ce.H3N.3H2O4S/c;;3*1-5(2,3)4/h;1H3;3*(H2,1,2,3,4)/q+3;;;;/p-3
InChIKeyFMAFYXBYWYZIHE-UHFFFAOYSA-K
XLogP-2.95
TPSA271.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 5-2.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of azanium;cerium(3+);sulfuric acid;disulfate?
The IUPAC name of azanium;cerium(3+);sulfuric acid;disulfate (CID 172712880) is azanium;cerium(3+);sulfuric acid;disulfate.
What is the SMILES notation for azanium;cerium(3+);sulfuric acid;disulfate?
The canonical SMILES for azanium;cerium(3+);sulfuric acid;disulfate is O=S(=O)(O)O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Ce+3].[NH4+].
What is the InChIKey of azanium;cerium(3+);sulfuric acid;disulfate?
The InChIKey is FMAFYXBYWYZIHE-UHFFFAOYSA-K. The full InChI is InChI=1S/Ce.H3N.3H2O4S/c;;3*1-5(2,3)4/h;1H3;3*(H2,1,2,3,4)/q+3;;;;/p-3.
What are the key properties of azanium;cerium(3+);sulfuric acid;disulfate?
azanium;cerium(3+);sulfuric acid;disulfate has a molecular weight of 448.36 g/mol, XLogP of -2.95, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;cerium(3+);sulfuric acid;disulfate is sourced from PubChem (CID 172712880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).