About 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline
4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline (PubChem CID 11261252) has the molecular formula C36H39N5
and a molecular weight of 541.74 g/mol. Its IUPAC name is 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline.
Molecular Properties
| Compound Name | 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline |
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| PubChem CID | 11261252 |
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| Molecular Formula | C36H39N5 |
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| Molecular Weight | 541.74 g/mol |
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| Exact Mass | 541.32 |
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| IUPAC Name | 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline |
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| SMILES | CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/c4ccccn4)cc3)[nH]c2-c2ccc(N(CC)CC)cc2)cc1 |
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| InChI | InChI=1S/C36H39N5/c1-5-40(6-2)32-22-17-28(18-23-32)34-35(29-19-24-33(25-20-29)41(7-3)8-4)39-36(38-34)30-15-12-27(13-16-30)14-21-31-11-9-10-26-37-31/h9-26H,5-8H2,1-4H3,(H,38,39)/b21-14+ |
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| InChIKey | VXANOYUPSVZIAA-KGENOOAVSA-N |
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| XLogP | 8.67 |
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| TPSA | 48.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.74 |
| LogP ≤ 5 | 8.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The IUPAC name of 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline (CID 11261252) is 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/c4ccccn4)cc3)[nH]c2-c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
The InChIKey is VXANOYUPSVZIAA-KGENOOAVSA-N. The full InChI is InChI=1S/C36H39N5/c1-5-40(6-2)32-22-17-28(18-23-32)34-35(29-19-24-33(25-20-29)41(7-3)8-4)39-36(38-34)30-15-12-27(13-16-30)14-21-31-11-9-10-26-37-31/h9-26H,5-8H2,1-4H3,(H,38,39)/b21-14+.
What are the key properties of 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline?
4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline has a molecular weight of 541.74 g/mol, XLogP of 8.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(diethylamino)phenyl]-2-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1H-imidazol-5-yl]-N,N-diethylaniline is sourced from PubChem (CID 11261252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).