About 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 171931059) has the molecular formula C12H21F6N5O6S2
and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
Molecular Properties
| Compound Name | 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid |
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| PubChem CID | 171931059 |
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| Molecular Formula | C12H21F6N5O6S2 |
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| Molecular Weight | 509.45 g/mol |
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| Exact Mass | 509.08 |
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| IUPAC Name | 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid |
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| SMILES | O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=[N+]=NCCCC[N+]12CCN(CC1)CC2 |
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| InChI | InChI=1S/C10H20N5.2CHF3O3S/c11-13-12-3-1-2-7-15-8-4-14(5-9-15)6-10-15;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+1;;/p-1 |
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| InChIKey | JZFCVSZVWHMDMP-UHFFFAOYSA-M |
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| XLogP | 1.67 |
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| TPSA | 163.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 509.45 |
| LogP ≤ 5 | 1.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 171931059) is 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[N-]=[N+]=NCCCC[N+]12CCN(CC1)CC2.
What is the InChIKey of 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is JZFCVSZVWHMDMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N5.2CHF3O3S/c11-13-12-3-1-2-7-15-8-4-14(5-9-15)6-10-15;2*2-1(3,4)8(5,6)7/h1-10H2;2*(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 509.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-4-aza-1-azoniabicyclo[2.2.2]octane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 171931059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).