About [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
[2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 71033891) has the molecular formula C25H25B2N3O5+2
and a molecular weight of 469.12 g/mol. Its IUPAC name is [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.
Molecular Properties
| Compound Name | [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid |
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| PubChem CID | 71033891 |
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| Molecular Formula | C25H25B2N3O5+2 |
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| Molecular Weight | 469.12 g/mol |
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| Exact Mass | 469.20 |
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| IUPAC Name | [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid |
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| SMILES | NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1 |
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| InChI | InChI=1S/C25H24B2N3O5/c28-25(31)22-12-21(16-30(17-22)15-20-7-2-4-10-24(20)27(34)35)18-8-5-11-29(13-18)14-19-6-1-3-9-23(19)26(32)33/h1-13,16-17,32-35H,14-15H2,(H-,28,31)/q+1/p+1 |
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| InChIKey | IQLBAEIJOGTNBQ-UHFFFAOYSA-O |
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| XLogP | -1.52 |
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| TPSA | 131.77 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 469.12 |
| LogP ≤ 5 | -1.52 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 71033891) is [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is NC(=O)c1cc(-c2ccc[n+](Cc3ccccc3B(O)O)c2)c[n+](Cc2ccccc2B(O)O)c1.
What is the InChIKey of [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is IQLBAEIJOGTNBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24B2N3O5/c28-25(31)22-12-21(16-30(17-22)15-20-7-2-4-10-24(20)27(34)35)18-8-5-11-29(13-18)14-19-6-1-3-9-23(19)26(32)33/h1-13,16-17,32-35H,14-15H2,(H-,28,31)/q+1/p+1.
What are the key properties of [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid?
[2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 469.12 g/mol, XLogP of -1.52, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[1-[(2-boronophenyl)methyl]-5-carbamoylpyridin-1-ium-3-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 71033891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).