About 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide
1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide (PubChem CID 52952236) has the molecular formula C28H38Br2N2
and a molecular weight of 562.43 g/mol. Its IUPAC name is 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide.
Molecular Properties
| Compound Name | 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide |
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| PubChem CID | 52952236 |
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| Molecular Formula | C28H38Br2N2 |
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| Molecular Weight | 562.43 g/mol |
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| Exact Mass | 560.14 |
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| IUPAC Name | 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide |
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| SMILES | [Br-].[Br-].c1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1 |
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| InChI | InChI=1S/C28H38N2.2BrH/c1-3-25(21-29-13-7-23(8-14-29)9-15-29)19-27(5-1)28-6-2-4-26(20-28)22-30-16-10-24(11-17-30)12-18-30;;/h1-6,19-20,23-24H,7-18,21-22H2;2*1H/q+2;;/p-2 |
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| InChIKey | BRACFVJODBYDLR-UHFFFAOYSA-L |
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| XLogP | -0.38 |
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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 | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 562.43 |
| LogP ≤ 5 | -0.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide?
The IUPAC name of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide (CID 52952236) is 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide.
What is the SMILES notation for 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide?
The canonical SMILES for 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide is [Br-].[Br-].c1cc(C[N+]23CCC(CC2)CC3)cc(-c2cccc(C[N+]34CCC(CC3)CC4)c2)c1.
What is the InChIKey of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide?
The InChIKey is BRACFVJODBYDLR-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H38N2.2BrH/c1-3-25(21-29-13-7-23(8-14-29)9-15-29)19-27(5-1)28-6-2-4-26(20-28)22-30-16-10-24(11-17-30)12-18-30;;/h1-6,19-20,23-24H,7-18,21-22H2;2*1H/q+2;;/p-2.
What are the key properties of 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide?
1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide has a molecular weight of 562.43 g/mol, XLogP of -0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]phenyl]methyl]-1-azoniabicyclo[2.2.2]octane dibromide is sourced from PubChem (CID 52952236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).