About N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride
N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride (PubChem CID 173135671) has the molecular formula C25H27Cl3FeN3
and a molecular weight of 531.72 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride.
Molecular Properties
| Compound Name | N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride |
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| PubChem CID | 173135671 |
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| Molecular Formula | C25H27Cl3FeN3 |
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| Molecular Weight | 531.72 g/mol |
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| Exact Mass | 530.06 |
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| IUPAC Name | N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride |
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| SMILES | C/C(=N\c1c(C)cc(C)cc1Cl)c1cccnc1.C/[C-]=N\c1c(C)cccc1C.[Cl-].[Cl-].[Fe+3] |
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| InChI | InChI=1S/C15H15ClN2.C10H12N.2ClH.Fe/c1-10-7-11(2)15(14(16)8-10)18-12(3)13-5-4-6-17-9-13;1-4-11-10-8(2)6-5-7-9(10)3;;;/h4-9H,1-3H3;5-7H,1-3H3;2*1H;/q;-1;;;+3/p-2/b18-12+;;;; |
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| InChIKey | KKGMKCMJFPXPLG-SFCSVCHPSA-L |
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| XLogP | 1.40 |
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| TPSA | 37.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.72 |
| LogP ≤ 5 | 1.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride (CID 173135671) is N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride is C/C(=N\c1c(C)cc(C)cc1Cl)c1cccnc1.C/[C-]=N\c1c(C)cccc1C.[Cl-].[Cl-].[Fe+3].
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride?
The InChIKey is KKGMKCMJFPXPLG-SFCSVCHPSA-L. The full InChI is InChI=1S/C15H15ClN2.C10H12N.2ClH.Fe/c1-10-7-11(2)15(14(16)8-10)18-12(3)13-5-4-6-17-9-13;1-4-11-10-8(2)6-5-7-9(10)3;;;/h4-9H,1-3H3;5-7H,1-3H3;2*1H;/q;-1;;;+3/p-2/b18-12+;;;;.
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride?
N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride has a molecular weight of 531.72 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-1-pyridin-3-ylethanimine;N-(2,6-dimethylphenyl)ethanimine;iron(3+);dichloride is sourced from PubChem (CID 173135671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).