About 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide
3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide (PubChem CID 3064268) has the molecular formula C25H48I2N2
and a molecular weight of 630.48 g/mol. Its IUPAC name is 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide.
Molecular Properties
| Compound Name | 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide |
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| PubChem CID | 3064268 |
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| Molecular Formula | C25H48I2N2 |
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| Molecular Weight | 630.48 g/mol |
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| Exact Mass | 630.19 |
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| IUPAC Name | 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide |
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| SMILES | CC1C[N+]2(CCCCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.[I-].[I-] |
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| InChI | InChI=1S/C25H48N2.2HI/c1-22-20-26(16-10-24(22)11-17-26)14-8-6-4-3-5-7-9-15-27-18-12-25(13-19-27)23(2)21-27;;/h22-25H,3-21H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | RBEPSOKVARWVTG-UHFFFAOYSA-L |
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| XLogP | -0.52 |
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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 | 10 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 630.48 |
| LogP ≤ 5 | -0.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The IUPAC name of 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide (CID 3064268) is 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide.
What is the SMILES notation for 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The canonical SMILES for 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide is CC1C[N+]2(CCCCCCCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.[I-].[I-].
What is the InChIKey of 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The InChIKey is RBEPSOKVARWVTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H48N2.2HI/c1-22-20-26(16-10-24(22)11-17-26)14-8-6-4-3-5-7-9-15-27-18-12-25(13-19-27)23(2)21-27;;/h22-25H,3-21H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide?
3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide has a molecular weight of 630.48 g/mol, XLogP of -0.52, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[9-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane diiodide is sourced from PubChem (CID 3064268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).