About 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium
3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium (PubChem CID 140847472) has the molecular formula C28H76N4O12Si5+4
and a molecular weight of 801.36 g/mol. Its IUPAC name is 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium.
Molecular Properties
| Compound Name | 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium |
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| PubChem CID | 140847472 |
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| Molecular Formula | C28H76N4O12Si5+4 |
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| Molecular Weight | 801.36 g/mol |
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| Exact Mass | 800.43 |
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| IUPAC Name | 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium |
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| SMILES | CC[N+](C)(C)CCC[Si](O)(O)O[Si](O[Si](O)(O)CCC[N+](C)(C)CC)(O[Si](O)(O)CCC[N+](C)(C)CC)O[Si](O)(O)CCC[N+](C)(C)CC |
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| InChI | InChI=1S/C28H76N4O12Si5/c1-13-29(5,6)21-17-25-45(33,34)41-49(42-46(35,36)26-18-22-30(7,8)14-2,43-47(37,38)27-19-23-31(9,10)15-3)44-48(39,40)28-20-24-32(11,12)16-4/h33-40H,13-28H2,1-12H3/q+4 |
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| InChIKey | UYXJDSKXOAJVCT-UHFFFAOYSA-N |
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| XLogP | -0.87 |
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| TPSA | 198.76 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 801.36 |
| LogP ≤ 5 | -0.87 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium?
The IUPAC name of 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium (CID 140847472) is 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium.
What is the SMILES notation for 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium?
The canonical SMILES for 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium is CC[N+](C)(C)CCC[Si](O)(O)O[Si](O[Si](O)(O)CCC[N+](C)(C)CC)(O[Si](O)(O)CCC[N+](C)(C)CC)O[Si](O)(O)CCC[N+](C)(C)CC.
What is the InChIKey of 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium?
The InChIKey is UYXJDSKXOAJVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H76N4O12Si5/c1-13-29(5,6)21-17-25-45(33,34)41-49(42-46(35,36)26-18-22-30(7,8)14-2,43-47(37,38)27-19-23-31(9,10)15-3)44-48(39,40)28-20-24-32(11,12)16-4/h33-40H,13-28H2,1-12H3/q+4.
What are the key properties of 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium?
3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium has a molecular weight of 801.36 g/mol, XLogP of -0.87, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dihydroxy-tris[[3-[ethyl(dimethyl)azaniumyl]propyl-dihydroxysilyl]oxy]silyloxysilyl]propyl-ethyl-dimethylazanium is sourced from PubChem (CID 140847472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).