About dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate
dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate (PubChem CID 18936011) has the molecular formula Al2Ca2Na2O21S3Si3
and a molecular weight of 696.54 g/mol. Its IUPAC name is dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate.
Molecular Properties
| Compound Name | dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate |
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| PubChem CID | 18936011 |
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| Molecular Formula | Al2Ca2Na2O21S3Si3 |
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| Molecular Weight | 696.54 g/mol |
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| Exact Mass | 695.61 |
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| IUPAC Name | dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate |
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| SMILES | O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Ca+2].[Ca+2].[Na+].[Na+] |
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| InChI | InChI=1S/2Al.2Ca.2Na.3H2O4S.3O3Si/c;;;;;;3*1-5(2,3)4;3*1-4(2)3/h;;;;;;3*(H2,1,2,3,4);;;/q2*+3;2*+2;2*+1;;;;3*-2/p-6 |
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| InChIKey | JSZCIZQEGFOPGG-UHFFFAOYSA-H |
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| XLogP | -20.16 |
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| TPSA | 430.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 696.54 |
| LogP ≤ 5 | -20.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate?
The IUPAC name of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate (CID 18936011) is dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate.
What is the SMILES notation for dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate?
The canonical SMILES for dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].O=[Si]([O-])[O-].[Al+3].[Al+3].[Ca+2].[Ca+2].[Na+].[Na+].
What is the InChIKey of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate?
The InChIKey is JSZCIZQEGFOPGG-UHFFFAOYSA-H. The full InChI is InChI=1S/2Al.2Ca.2Na.3H2O4S.3O3Si/c;;;;;;3*1-5(2,3)4;3*1-4(2)3/h;;;;;;3*(H2,1,2,3,4);;;/q2*+3;2*+2;2*+1;;;;3*-2/p-6.
What are the key properties of dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate?
dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate has a molecular weight of 696.54 g/mol, XLogP of -20.16, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate is sourced from PubChem (CID 18936011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).