About bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide
bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide (PubChem CID 139145639) has the molecular formula C20H28I2N8O4
and a molecular weight of 698.30 g/mol. Its IUPAC name is bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide.
Molecular Properties
| Compound Name | bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide |
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| PubChem CID | 139145639 |
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| Molecular Formula | C20H28I2N8O4 |
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| Molecular Weight | 698.30 g/mol |
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| Exact Mass | 698.03 |
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| IUPAC Name | bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide |
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| SMILES | C1COCCO1.C1COCCO1.[I-].[I-].c1[nH]c(-c2cnc(-c3ncc(-c4c[nH+]c[nH]4)[nH]3)[nH]2)c[nH+]1 |
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| InChI | InChI=1S/C12H10N8.2C4H8O2.2HI/c1-7(17-5-13-1)9-3-15-11(19-9)12-16-4-10(20-12)8-2-14-6-18-8;2*1-2-6-4-3-5-1;;/h1-6H,(H,13,17)(H,14,18)(H,15,19)(H,16,20);2*1-4H2;2*1H |
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| InChIKey | GUCGPKPVSZECND-UHFFFAOYSA-N |
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| XLogP | -5.51 |
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| TPSA | 154.14 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 698.30 |
| LogP ≤ 5 | -5.51 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Analyze bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide?
The IUPAC name of bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide (CID 139145639) is bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide.
What is the SMILES notation for bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide?
The canonical SMILES for bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide is C1COCCO1.C1COCCO1.[I-].[I-].c1[nH]c(-c2cnc(-c3ncc(-c4c[nH+]c[nH]4)[nH]3)[nH]2)c[nH+]1.
What is the InChIKey of bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide?
The InChIKey is GUCGPKPVSZECND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8.2C4H8O2.2HI/c1-7(17-5-13-1)9-3-15-11(19-9)12-16-4-10(20-12)8-2-14-6-18-8;2*1-2-6-4-3-5-1;;/h1-6H,(H,13,17)(H,14,18)(H,15,19)(H,16,20);2*1-4H2;2*1H.
What are the key properties of bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide?
bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide has a molecular weight of 698.30 g/mol, XLogP of -5.51, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-dioxane);5-(1H-imidazol-3-ium-5-yl)-2-[5-(1H-imidazol-3-ium-5-yl)-1H-imidazol-2-yl]-1H-imidazole;diiodide is sourced from PubChem (CID 139145639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).