About [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane
[6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 168730801) has the molecular formula C23H38NSi2+
and a molecular weight of 387.75 g/mol. Its IUPAC name is [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.
Molecular Properties
| Compound Name | [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane |
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| PubChem CID | 168730801 |
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| Molecular Formula | C23H38NSi2+ |
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| Molecular Weight | 387.75 g/mol |
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| Exact Mass | 387.27 |
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| IUPAC Name | [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane |
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| SMILES | [2H]C(C)(C)c1ccc(-c2cc(C([2H])([2H])[Si](C)(C)C)c([Si](C)(C)C)c[n+]2C)c(C)c1 |
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| InChI | InChI=1S/C23H38NSi2/c1-17(2)19-11-12-21(18(3)13-19)22-14-20(16-25(5,6)7)23(15-24(22)4)26(8,9)10/h11-15,17H,16H2,1-10H3/q+1/i16D2,17D |
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| InChIKey | YRXXYACELDLCDM-KPNPOICOSA-N |
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| XLogP | 5.58 |
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| TPSA | 3.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 387.75 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The IUPAC name of [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane (CID 168730801) is [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The canonical SMILES for [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is [2H]C(C)(C)c1ccc(-c2cc(C([2H])([2H])[Si](C)(C)C)c([Si](C)(C)C)c[n+]2C)c(C)c1.
What is the InChIKey of [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
The InChIKey is YRXXYACELDLCDM-KPNPOICOSA-N. The full InChI is InChI=1S/C23H38NSi2/c1-17(2)19-11-12-21(18(3)13-19)22-14-20(16-25(5,6)7)23(15-24(22)4)26(8,9)10/h11-15,17H,16H2,1-10H3/q+1/i16D2,17D.
What are the key properties of [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane?
[6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 387.75 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-4-[dideuterio(trimethylsilyl)methyl]-1-methylpyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 168730801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).