About 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane
1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane (PubChem CID 15853635) has the molecular formula C8H16N+
and a molecular weight of 126.22 g/mol. Its IUPAC name is 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane.
Molecular Properties
| Compound Name | 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane |
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| PubChem CID | 15853635 |
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| Molecular Formula | C8H16N+ |
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| Molecular Weight | 126.22 g/mol |
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| Exact Mass | 126.13 |
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| IUPAC Name | 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane |
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| SMILES | CC12CC[N+](C)(CC1)C2 |
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| InChI | InChI=1S/C8H16N/c1-8-3-5-9(2,7-8)6-4-8/h3-7H2,1-2H3/q+1 |
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| InChIKey | WZEXAACRIYJXHS-UHFFFAOYSA-N |
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| XLogP | 1.25 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 126.22 |
| LogP ≤ 5 | 1.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane (CID 15853635) is 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane is CC12CC[N+](C)(CC1)C2.
What is the InChIKey of 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane?
The InChIKey is WZEXAACRIYJXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N/c1-8-3-5-9(2,7-8)6-4-8/h3-7H2,1-2H3/q+1.
What are the key properties of 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane?
1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane has a molecular weight of 126.22 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 15853635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).