About 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone
1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone (PubChem CID 134945932) has the molecular formula C8H16N2O+2
and a molecular weight of 156.23 g/mol. Its IUPAC name is 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone.
Molecular Properties
| Compound Name | 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone |
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| PubChem CID | 134945932 |
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| Molecular Formula | C8H16N2O+2 |
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| Molecular Weight | 156.23 g/mol |
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| Exact Mass | 156.13 |
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| IUPAC Name | 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone |
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| SMILES | CC(=O)[N+]12CC[NH+](CC1)CC2 |
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| InChI | InChI=1S/C8H15N2O/c1-8(11)10-5-2-9(3-6-10)4-7-10/h2-7H2,1H3/q+1/p+1 |
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| InChIKey | KZTYWRWKMMMUIX-UHFFFAOYSA-O |
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| XLogP | -1.74 |
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| TPSA | 21.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 11 |
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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 | 156.23 |
| LogP ≤ 5 | -1.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
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-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
The IUPAC name of 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone (CID 134945932) is 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
The canonical SMILES for 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone is CC(=O)[N+]12CC[NH+](CC1)CC2.
What is the InChIKey of 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
The InChIKey is KZTYWRWKMMMUIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N2O/c1-8(11)10-5-2-9(3-6-10)4-7-10/h2-7H2,1H3/q+1/p+1.
What are the key properties of 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone?
1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone has a molecular weight of 156.23 g/mol, XLogP of -1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethanone is sourced from PubChem (CID 134945932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).