About 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide
1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide (PubChem CID 12903806) has the molecular formula C8H18I2N2
and a molecular weight of 396.05 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide.
Molecular Properties
| Compound Name | 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide |
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| PubChem CID | 12903806 |
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| Molecular Formula | C8H18I2N2 |
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| Molecular Weight | 396.05 g/mol |
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| Exact Mass | 395.96 |
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| IUPAC Name | 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide |
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| SMILES | C[N+]12CC[N+](C)(CC1)CC2.[I-].[I-] |
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| InChI | InChI=1S/C8H18N2.2HI/c1-9-3-6-10(2,7-4-9)8-5-9;;/h3-8H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | DPVCUZBGRASBEA-UHFFFAOYSA-L |
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| XLogP | -6.09 |
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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 | 12 |
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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 | 396.05 |
| LogP ≤ 5 | -6.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide?
The IUPAC name of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide (CID 12903806) is 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide.
What is the SMILES notation for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide?
The canonical SMILES for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide is C[N+]12CC[N+](C)(CC1)CC2.[I-].[I-].
What is the InChIKey of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide?
The InChIKey is DPVCUZBGRASBEA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N2.2HI/c1-9-3-6-10(2,7-4-9)8-5-9;;/h3-8H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide?
1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide has a molecular weight of 396.05 g/mol, XLogP of -6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane diiodide is sourced from PubChem (CID 12903806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).