About [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide
[1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide (PubChem CID 69492750) has the molecular formula C37H52Br3NO2
and a molecular weight of 782.54 g/mol. Its IUPAC name is [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide.
Molecular Properties
| Compound Name | [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide |
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| PubChem CID | 69492750 |
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| Molecular Formula | C37H52Br3NO2 |
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| Molecular Weight | 782.54 g/mol |
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| Exact Mass | 779.15 |
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| IUPAC Name | [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide |
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| SMILES | Br.CCCCCCCC.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-] |
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| InChI | InChI=1S/C29H33BrNO2.C8H18.2BrH/c30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;1-3-5-7-8-6-4-2;;/h1-14,32H,15-23H2;3-8H2,1-2H3;2*1H/q+1;;;/p-1 |
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| InChIKey | BIWULQFTAODOMS-UHFFFAOYSA-M |
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| XLogP | 6.85 |
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| TPSA | 29.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 782.54 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 1 |
| 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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Frequently Asked Questions
What is the IUPAC name of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?
The IUPAC name of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide (CID 69492750) is [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide.
What is the SMILES notation for [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?
The canonical SMILES for [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide is Br.CCCCCCCC.OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2.[Br-].
What is the InChIKey of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?
The InChIKey is BIWULQFTAODOMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33BrNO2.C8H18.2BrH/c30-27-13-11-24(12-14-27)23-33-22-21-31-18-15-28(16-19-31,17-20-31)29(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26;1-3-5-7-8-6-4-2;;/h1-14,32H,15-23H2;3-8H2,1-2H3;2*1H/q+1;;;/p-1.
What are the key properties of [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?
[1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide has a molecular weight of 782.54 g/mol, XLogP of 6.85, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(4-bromophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide is sourced from PubChem (CID 69492750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).