About [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide
[(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide (PubChem CID 73449225) has the molecular formula C22H18F3IN6
and a molecular weight of 550.33 g/mol. Its IUPAC name is [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide.
Molecular Properties
| Compound Name | [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide |
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| PubChem CID | 73449225 |
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| Molecular Formula | C22H18F3IN6 |
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| Molecular Weight | 550.33 g/mol |
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| Exact Mass | 550.06 |
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| IUPAC Name | [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide |
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| SMILES | Fc1ccc(C=NN=C(NN=Cc2cccc(F)c2)[NH2+]N=Cc2ccc(F)cc2)cc1.[I-] |
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| InChI | InChI=1S/C22H17F3N6.HI/c23-19-8-4-16(5-9-19)13-26-29-22(30-27-14-17-6-10-20(24)11-7-17)31-28-15-18-2-1-3-21(25)12-18;/h1-15H,(H2,29,30,31);1H |
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| InChIKey | MXVCDBJKFIIZCZ-UHFFFAOYSA-N |
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| XLogP | 0.02 |
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| TPSA | 78.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 550.33 |
| LogP ≤ 5 | 0.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
The IUPAC name of [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide (CID 73449225) is [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide.
What is the SMILES notation for [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
The canonical SMILES for [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide is Fc1ccc(C=NN=C(NN=Cc2cccc(F)c2)[NH2+]N=Cc2ccc(F)cc2)cc1.[I-].
What is the InChIKey of [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
The InChIKey is MXVCDBJKFIIZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6.HI/c23-19-8-4-16(5-9-19)13-26-29-22(30-27-14-17-6-10-20(24)11-7-17)31-28-15-18-2-1-3-21(25)12-18;/h1-15H,(H2,29,30,31);1H.
What are the key properties of [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide?
[(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide has a molecular weight of 550.33 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)methylideneamino]-[N-[(3-fluorophenyl)methylideneamino]-N'-[(4-fluorophenyl)methylideneamino]carbamimidoyl]azanium iodide is sourced from PubChem (CID 73449225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).