About 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide
1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (PubChem CID 118732353) has the molecular formula C31H64Br4N4
and a molecular weight of 812.50 g/mol. Its IUPAC name is 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide.
Molecular Properties
| Compound Name | 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide |
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| PubChem CID | 118732353 |
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| Molecular Formula | C31H64Br4N4 |
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| Molecular Weight | 812.50 g/mol |
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| Exact Mass | 808.19 |
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| IUPAC Name | 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide |
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| SMILES | CCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-] |
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| InChI | InChI=1S/C31H64N4.4BrH/c1-3-5-7-9-12-16-32-20-26-34(27-21-32,28-22-32)18-14-11-15-19-35-29-23-33(24-30-35,25-31-35)17-13-10-8-6-4-2;;;;/h3-31H2,1-2H3;4*1H/q+4;;;;/p-4 |
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| InChIKey | BPPFTTQQSVHWKF-UHFFFAOYSA-J |
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| XLogP | -6.56 |
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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 | 18 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 812.50 |
| LogP ≤ 5 | -6.56 |
| 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-heptyl-4-[5-(4-heptyl-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-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The IUPAC name of 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide (CID 118732353) is 1-heptyl-4-[5-(4-heptyl-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-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The canonical SMILES for 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is CCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCC)(CC3)CC4)(CC1)CC2.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
The InChIKey is BPPFTTQQSVHWKF-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H64N4.4BrH/c1-3-5-7-9-12-16-32-20-26-34(27-21-32,28-22-32)18-14-11-15-19-35-29-23-33(24-30-35,25-31-35)17-13-10-8-6-4-2;;;;/h3-31H2,1-2H3;4*1H/q+4;;;;/p-4.
What are the key properties of 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide?
1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide has a molecular weight of 812.50 g/mol, XLogP of -6.56, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[5-(4-heptyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentyl]-1,4-diazoniabicyclo[2.2.2]octane tetrabromide is sourced from PubChem (CID 118732353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).