About 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide
3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide (PubChem CID 3063244) has the molecular formula C20H38I2N2
and a molecular weight of 560.35 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide.
Molecular Properties
| Compound Name | 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide |
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| PubChem CID | 3063244 |
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| Molecular Formula | C20H38I2N2 |
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| Molecular Weight | 560.35 g/mol |
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| Exact Mass | 560.11 |
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| IUPAC Name | 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide |
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| SMILES | CC1C[N+]2(CCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.[I-].[I-] |
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| InChI | InChI=1S/C20H38N2.2HI/c1-17-15-21(11-5-19(17)6-12-21)9-3-4-10-22-13-7-20(8-14-22)18(2)16-22;;/h17-20H,3-16H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | VXDMUUJSSCKMPJ-UHFFFAOYSA-L |
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| XLogP | -2.47 |
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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 | 5 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.35 |
| LogP ≤ 5 | -2.47 |
| 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-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The IUPAC name of 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide (CID 3063244) is 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide is CC1C[N+]2(CCCC[N+]34CCC(CC3)C(C)C4)CCC1CC2.[I-].[I-].
What is the InChIKey of 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide?
The InChIKey is VXDMUUJSSCKMPJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H38N2.2HI/c1-17-15-21(11-5-19(17)6-12-21)9-3-4-10-22-13-7-20(8-14-22)18(2)16-22;;/h17-20H,3-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide?
3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide has a molecular weight of 560.35 g/mol, XLogP of -2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane diiodide is sourced from PubChem (CID 3063244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).