About heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate
heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate (PubChem CID 173444824) has the molecular formula H20Al7Ba7O35S5+15
and a molecular weight of 1890.63 g/mol. Its IUPAC name is heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate.
Molecular Properties
| Compound Name | heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate |
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| PubChem CID | 173444824 |
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| Molecular Formula | H20Al7Ba7O35S5+15 |
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| Molecular Weight | 1890.63 g/mol |
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| Exact Mass | 1894.04 |
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| IUPAC Name | heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate |
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| SMILES | O.O.O.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2] |
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| InChI | InChI=1S/7Al.7Ba.5H2O4S.5H2O.10O/c;;;;;;;;;;;;;;5*1-5(2,3)4;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;5*(H2,1,2,3,4);5*1H2;;;;;;;;;;/q7*+3;7*+2;;;;;;;;;;;10*-2 |
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| InChIKey | FDQOMAXNLGXCOZ-UHFFFAOYSA-N |
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| XLogP | -13.91 |
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| TPSA | 815.50 Ų |
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| H-Bond Donors | 10 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1890.63 |
| LogP ≤ 5 | -13.91 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate?
The IUPAC name of heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate (CID 173444824) is heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate.
What is the SMILES notation for heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate?
The canonical SMILES for heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate is O.O.O.O.O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].
What is the InChIKey of heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate?
The InChIKey is FDQOMAXNLGXCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/7Al.7Ba.5H2O4S.5H2O.10O/c;;;;;;;;;;;;;;5*1-5(2,3)4;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;5*(H2,1,2,3,4);5*1H2;;;;;;;;;;/q7*+3;7*+2;;;;;;;;;;;10*-2.
What are the key properties of heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate?
heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate has a molecular weight of 1890.63 g/mol, XLogP of -13.91, 0 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptaaluminum;heptakis(barium(2+));decakis(oxygen(2-));sulfuric acid;pentahydrate is sourced from PubChem (CID 173444824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).