About 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane
1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 101217094) has the molecular formula C50H98N2O2+2
and a molecular weight of 759.35 g/mol. Its IUPAC name is 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane.
Molecular Properties
| Compound Name | 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane |
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| PubChem CID | 101217094 |
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| Molecular Formula | C50H98N2O2+2 |
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| Molecular Weight | 759.35 g/mol |
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| Exact Mass | 758.76 |
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| IUPAC Name | 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane |
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| SMILES | C(CCCCCCOCCCCCCCCCCCC[N+]12CCC(CC1)CC2)CCCCCOCCCCCCCCCCCC[N+]12CCC(CC1)CC2 |
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| InChI | InChI=1S/C50H98N2O2/c1(7-13-19-25-37-51-39-31-49(32-40-51)33-41-51)3-9-15-21-27-45-53-47-29-23-17-11-5-6-12-18-24-30-48-54-46-28-22-16-10-4-2-8-14-20-26-38-52-42-34-50(35-43-52)36-44-52/h49-50H,1-48H2/q+2 |
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| InChIKey | VYJRWZJQPKXGAE-UHFFFAOYSA-N |
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| XLogP | 13.98 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 39 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 759.35 |
| LogP ≤ 5 | 13.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane (CID 101217094) is 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane is C(CCCCCCOCCCCCCCCCCCC[N+]12CCC(CC1)CC2)CCCCCOCCCCCCCCCCCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is VYJRWZJQPKXGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O2/c1(7-13-19-25-37-51-39-31-49(32-40-51)33-41-51)3-9-15-21-27-45-53-47-29-23-17-11-5-6-12-18-24-30-48-54-46-28-22-16-10-4-2-8-14-20-26-38-52-42-34-50(35-43-52)36-44-52/h49-50H,1-48H2/q+2.
What are the key properties of 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane?
1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 759.35 g/mol, XLogP of 13.98, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-[12-[12-(1-azoniabicyclo[2.2.2]octan-1-yl)dodecoxy]dodecoxy]dodecyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 101217094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).