About N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 59128598) has the molecular formula C25H33BrN4O2Si
and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide |
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| PubChem CID | 59128598 |
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| Molecular Formula | C25H33BrN4O2Si |
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| Molecular Weight | 529.56 g/mol |
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| Exact Mass | 528.16 |
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| IUPAC Name | N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide |
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| SMILES | [C-]#[N+]c1cn(COCC[Si](C)(C)C)c(C(=O)Nc2ccc(Br)cc2C2=CCC(C)(C)CC2)n1 |
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| InChI | InChI=1S/C25H33BrN4O2Si/c1-25(2)11-9-18(10-12-25)20-15-19(26)7-8-21(20)28-24(31)23-29-22(27-3)16-30(23)17-32-13-14-33(4,5)6/h7-9,15-16H,10-14,17H2,1-2,4-6H3,(H,28,31) |
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| InChIKey | WCFQTUJBFLDITH-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 60.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.56 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 59128598) is N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is [C-]#[N+]c1cn(COCC[Si](C)(C)C)c(C(=O)Nc2ccc(Br)cc2C2=CCC(C)(C)CC2)n1.
What is the InChIKey of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is WCFQTUJBFLDITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN4O2Si/c1-25(2)11-9-18(10-12-25)20-15-19(26)7-8-21(20)28-24(31)23-29-22(27-3)16-30(23)17-32-13-14-33(4,5)6/h7-9,15-16H,10-14,17H2,1-2,4-6H3,(H,28,31).
What are the key properties of N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-isocyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 59128598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).