About N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride
N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride (PubChem CID 172995773) has the molecular formula C21H15Cl6FeN3
and a molecular weight of 577.94 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride.
Molecular Properties
| Compound Name | N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride |
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| PubChem CID | 172995773 |
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| Molecular Formula | C21H15Cl6FeN3 |
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| Molecular Weight | 577.94 g/mol |
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| Exact Mass | 574.87 |
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| IUPAC Name | N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride |
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| SMILES | C/C(=N\c1c(Cl)cccc1Cl)c1cccc(/C(C)=N/c2c(Cl)cccc2Cl)n1.[Cl-].[Cl-].[Fe+2] |
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| InChI | InChI=1S/C21H15Cl4N3.2ClH.Fe/c1-12(26-20-14(22)6-3-7-15(20)23)18-10-5-11-19(28-18)13(2)27-21-16(24)8-4-9-17(21)25;;;/h3-11H,1-2H3;2*1H;/q;;;+2/p-2/b26-12+,27-13+;;; |
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| InChIKey | PGUVDKHYONEGHR-RCDANDBCSA-L |
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| XLogP | 1.98 |
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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 | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.94 |
| LogP ≤ 5 | 1.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'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-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride?
The IUPAC name of N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride (CID 172995773) is N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride.
What is the SMILES notation for N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride?
The canonical SMILES for N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride is C/C(=N\c1c(Cl)cccc1Cl)c1cccc(/C(C)=N/c2c(Cl)cccc2Cl)n1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride?
The InChIKey is PGUVDKHYONEGHR-RCDANDBCSA-L. The full InChI is InChI=1S/C21H15Cl4N3.2ClH.Fe/c1-12(26-20-14(22)6-3-7-15(20)23)18-10-5-11-19(28-18)13(2)27-21-16(24)8-4-9-17(21)25;;;/h3-11H,1-2H3;2*1H;/q;;;+2/p-2/b26-12+,27-13+;;;.
What are the key properties of N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride?
N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride has a molecular weight of 577.94 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-1-[6-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron(2+);dichloride is sourced from PubChem (CID 172995773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).