About 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 102232931) has the molecular formula C46H94N4+4
and a molecular weight of 703.29 g/mol. Its IUPAC name is 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane.
Molecular Properties
| Compound Name | 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane |
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| PubChem CID | 102232931 |
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| Molecular Formula | C46H94N4+4 |
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| Molecular Weight | 703.29 g/mol |
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| Exact Mass | 702.75 |
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| IUPAC Name | 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane |
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| SMILES | CCCCCCCCCCCCCCCC[N+]12CC[N+](CC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 |
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| InChI | InChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-33-39-49(40-34-47,41-35-47)45-46-50-42-36-48(37-43-50,38-44-50)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3/q+4 |
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| InChIKey | RXVYWCCLCPVSLA-UHFFFAOYSA-N |
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| XLogP | 11.27 |
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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 | 33 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 703.29 |
| LogP ≤ 5 | 11.27 |
| 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-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane (CID 102232931) is 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane is CCCCCCCCCCCCCCCC[N+]12CC[N+](CC[N+]34CC[N+](CCCCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2.
What is the InChIKey of 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is RXVYWCCLCPVSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-33-39-49(40-34-47,41-35-47)45-46-50-42-36-48(37-43-50,38-44-50)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3/q+4.
What are the key properties of 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane?
1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 703.29 g/mol, XLogP of 11.27, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 102232931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).