About 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (PubChem CID 118732355) has the molecular formula C33H68Br4N4
and a molecular weight of 840.55 g/mol. Its IUPAC name is 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.
Molecular Properties
| Compound Name | 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide |
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| PubChem CID | 118732355 |
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| Molecular Formula | C33H68Br4N4 |
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| Molecular Weight | 840.55 g/mol |
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| Exact Mass | 836.22 |
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| IUPAC Name | 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide |
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| SMILES | CCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-] |
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| InChI | InChI=1S/C33H68N4.4BrH/c1-3-5-7-9-11-14-18-34-22-28-36(29-23-34,30-24-34)20-16-13-17-21-37-31-25-35(26-32-37,27-33-37)19-15-12-10-8-6-4-2;;;;/h3-33H2,1-2H3;4*1H/q+4;;;;/p-4 |
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| InChIKey | BOVCUSAYTDDBOQ-UHFFFAOYSA-J |
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| XLogP | -5.78 |
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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 | 20 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 840.55 |
| LogP ≤ 5 | -5.78 |
| 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': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The IUPAC name of 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (CID 118732355) is 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.
What is the SMILES notation for 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The canonical SMILES for 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is CCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The InChIKey is BOVCUSAYTDDBOQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C33H68N4.4BrH/c1-3-5-7-9-11-14-18-34-22-28-36(29-23-34,30-24-34)20-16-13-17-21-37-31-25-35(26-32-37,27-33-37)19-15-12-10-8-6-4-2;;;;/h3-33H2,1-2H3;4*1H/q+4;;;;/p-4.
What are the key properties of 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide has a molecular weight of 840.55 g/mol, XLogP of -5.78, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[5-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is sourced from PubChem (CID 118732355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).