About (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide (PubChem CID 87739139) has the molecular formula C17H26I2N6
and a molecular weight of 568.25 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide.
Molecular Properties
| Compound Name | (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide |
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| PubChem CID | 87739139 |
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| Molecular Formula | C17H26I2N6 |
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| Molecular Weight | 568.25 g/mol |
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| Exact Mass | 568.03 |
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| IUPAC Name | (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide |
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| SMILES | Cn1cc[n+](C)c1/N=N/c1ccc(N2CC[N+](C)(C)CC2)cc1.[I-].[I-] |
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| InChI | InChI=1S/C17H26N6.2HI/c1-20-9-10-21(2)17(20)19-18-15-5-7-16(8-6-15)22-11-13-23(3,4)14-12-22;;/h5-10H,11-14H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | DWHIUYVJZWVFSY-UHFFFAOYSA-L |
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| XLogP | -3.83 |
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| TPSA | 36.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.25 |
| LogP ≤ 5 | -3.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide (CID 87739139) is (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide is Cn1cc[n+](C)c1/N=N/c1ccc(N2CC[N+](C)(C)CC2)cc1.[I-].[I-].
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?
The InChIKey is DWHIUYVJZWVFSY-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H26N6.2HI/c1-20-9-10-21(2)17(20)19-18-15-5-7-16(8-6-15)22-11-13-23(3,4)14-12-22;;/h5-10H,11-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide?
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide has a molecular weight of 568.25 g/mol, XLogP of -3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide is sourced from PubChem (CID 87739139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).