About 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride
1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride (PubChem CID 139108519) has the molecular formula C16H24Cl4N2O3Si2
and a molecular weight of 490.36 g/mol. Its IUPAC name is 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride.
Molecular Properties
| Compound Name | 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride |
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| PubChem CID | 139108519 |
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| Molecular Formula | C16H24Cl4N2O3Si2 |
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| Molecular Weight | 490.36 g/mol |
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| Exact Mass | 488.01 |
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| IUPAC Name | 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride |
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| SMILES | C[Si@](CCl)(C[n+]1ccccc1O)O[Si@](C)(CCl)C[n+]1ccccc1O.[Cl-].[Cl-] |
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| InChI | InChI=1S/C16H22Cl2N2O3Si2.2ClH/c1-24(11-17,13-19-9-5-3-7-15(19)21)23-25(2,12-18)14-20-10-6-4-8-16(20)22;;/h3-10H,11-14H2,1-2H3;2*1H/t24-,25+;; |
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| InChIKey | DOGGEGBSASUYCX-LODPTKLDSA-N |
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| XLogP | -3.82 |
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| TPSA | 57.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 490.36 |
| LogP ≤ 5 | -3.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride?
The IUPAC name of 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride (CID 139108519) is 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride.
What is the SMILES notation for 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride?
The canonical SMILES for 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride is C[Si@](CCl)(C[n+]1ccccc1O)O[Si@](C)(CCl)C[n+]1ccccc1O.[Cl-].[Cl-].
What is the InChIKey of 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride?
The InChIKey is DOGGEGBSASUYCX-LODPTKLDSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3Si2.2ClH/c1-24(11-17,13-19-9-5-3-7-15(19)21)23-25(2,12-18)14-20-10-6-4-8-16(20)22;;/h3-10H,11-14H2,1-2H3;2*1H/t24-,25+;;.
What are the key properties of 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride?
1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride has a molecular weight of 490.36 g/mol, XLogP of -3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[chloromethyl-[chloromethyl-[(2-hydroxypyridin-1-ium-1-yl)methyl]-methylsilyl]oxy-methylsilyl]methyl]pyridin-1-ium-2-ol dichloride is sourced from PubChem (CID 139108519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).