About (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide
(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide (PubChem CID 3048744) has the molecular formula C29H33BrN2O3
and a molecular weight of 537.50 g/mol. Its IUPAC name is (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide.
Molecular Properties
| Compound Name | (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide |
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| PubChem CID | 3048744 |
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| Molecular Formula | C29H33BrN2O3 |
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| Molecular Weight | 537.50 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide |
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| SMILES | C[N+]1(Cc2ccccc2)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccc(N)cc1)C2.[Br-] |
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| InChI | InChI=1S/C29H33N2O3.BrH/c1-31(20-21-8-4-2-5-9-21)25-16-17-26(31)19-27(18-25)34-28(32)29(33,22-10-6-3-7-11-22)23-12-14-24(30)15-13-23;/h2-15,25-27,33H,16-20,30H2,1H3;1H/q+1;/p-1 |
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| InChIKey | KVHHOCOKABIPJM-UHFFFAOYSA-M |
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| XLogP | 1.39 |
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| TPSA | 72.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.50 |
| LogP ≤ 5 | 1.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide (CID 3048744) is (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide is C[N+]1(Cc2ccccc2)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccc(N)cc1)C2.[Br-].
What is the InChIKey of (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide?
The InChIKey is KVHHOCOKABIPJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N2O3.BrH/c1-31(20-21-8-4-2-5-9-21)25-16-17-26(31)19-27(18-25)34-28(32)29(33,22-10-6-3-7-11-22)23-12-14-24(30)15-13-23;/h2-15,25-27,33H,16-20,30H2,1H3;1H/q+1;/p-1.
What are the key properties of (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide?
(8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide has a molecular weight of 537.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 3048744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).