About N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide
N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide (PubChem CID 85117318) has the molecular formula C25H26Br2N3O3+
and a molecular weight of 576.31 g/mol. Its IUPAC name is N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide.
Molecular Properties
| Compound Name | N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide |
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| PubChem CID | 85117318 |
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| Molecular Formula | C25H26Br2N3O3+ |
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| Molecular Weight | 576.31 g/mol |
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| Exact Mass | 574.03 |
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| IUPAC Name | N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide |
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| SMILES | O=C(NCCCOc1c(Br)cc(CC[n+]2ccccc2)cc1Br)C(Cc1ccccc1)=NO |
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| InChI | InChI=1S/C25H25Br2N3O3/c26-21-16-20(10-14-30-12-5-2-6-13-30)17-22(27)24(21)33-15-7-11-28-25(31)23(29-32)18-19-8-3-1-4-9-19/h1-6,8-9,12-13,16-17H,7,10-11,14-15,18H2,(H-,28,31,32)/p+1 |
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| InChIKey | AKDAUCOXWHAEMT-UHFFFAOYSA-O |
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| XLogP | 4.70 |
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| TPSA | 74.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.31 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
The IUPAC name of N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide (CID 85117318) is N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide.
What is the SMILES notation for N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
The canonical SMILES for N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide is O=C(NCCCOc1c(Br)cc(CC[n+]2ccccc2)cc1Br)C(Cc1ccccc1)=NO.
What is the InChIKey of N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
The InChIKey is AKDAUCOXWHAEMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25Br2N3O3/c26-21-16-20(10-14-30-12-5-2-6-13-30)17-22(27)24(21)33-15-7-11-28-25(31)23(29-32)18-19-8-3-1-4-9-19/h1-6,8-9,12-13,16-17H,7,10-11,14-15,18H2,(H-,28,31,32)/p+1.
What are the key properties of N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide?
N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide has a molecular weight of 576.31 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,6-dibromo-4-(2-pyridin-1-ium-1-ylethyl)phenoxy]propyl]-2-hydroxyimino-3-phenylpropanamide is sourced from PubChem (CID 85117318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).