About 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (PubChem CID 118732351) has the molecular formula C23H48Br4N4
and a molecular weight of 700.28 g/mol. Its IUPAC name is 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.
Molecular Properties
| Compound Name | 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide |
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| PubChem CID | 118732351 |
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| Molecular Formula | C23H48Br4N4 |
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| Molecular Weight | 700.28 g/mol |
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| Exact Mass | 696.06 |
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| IUPAC Name | 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide |
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| SMILES | CCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-] |
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| InChI | InChI=1S/C23H48N4.4BrH/c1-3-8-24-12-18-26(19-13-24,20-14-24)10-6-5-7-11-27-21-15-25(9-4-2,16-22-27)17-23-27;;;;/h3-23H2,1-2H3;4*1H/q+4;;;;/p-4 |
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| InChIKey | SHFNLEDUANTIPG-UHFFFAOYSA-J |
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| XLogP | -9.69 |
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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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 700.28 |
| LogP ≤ 5 | -9.69 |
| 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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Frequently Asked Questions
What is the IUPAC name of 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The IUPAC name of 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (CID 118732351) is 1-propyl-4-[5-(4-propyl-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-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The canonical SMILES for 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is CCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The InChIKey is SHFNLEDUANTIPG-UHFFFAOYSA-J. The full InChI is InChI=1S/C23H48N4.4BrH/c1-3-8-24-12-18-26(19-13-24,20-14-24)10-6-5-7-11-27-21-15-25(9-4-2,16-22-27)17-23-27;;;;/h3-23H2,1-2H3;4*1H/q+4;;;;/p-4.
What are the key properties of 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide has a molecular weight of 700.28 g/mol, XLogP of -9.69, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[5-(4-propyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is sourced from PubChem (CID 118732351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).