About 1,3-dimethyl-1H-imidazole-1,3-diium
1,3-dimethyl-1H-imidazole-1,3-diium (PubChem CID 22947747) has the molecular formula C5H10N2+2
and a molecular weight of 98.15 g/mol. Its IUPAC name is 1,3-dimethyl-1H-imidazole-1,3-diium.
Molecular Properties
| Compound Name | 1,3-dimethyl-1H-imidazole-1,3-diium |
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| PubChem CID | 22947747 |
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| Molecular Formula | C5H10N2+2 |
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| Molecular Weight | 98.15 g/mol |
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| Exact Mass | 98.08 |
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| IUPAC Name | 1,3-dimethyl-1H-imidazole-1,3-diium |
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| SMILES | C[N+]1=C[NH+](C)C=C1 |
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| InChI | InChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1/p+1 |
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| InChIKey | HVVRUQBMAZRKPJ-UHFFFAOYSA-O |
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| XLogP | -1.34 |
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| TPSA | 7.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | |
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| Rotatable Bonds | |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 98.15 |
| LogP ≤ 5 | -1.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,3-dimethyl-1H-imidazole-1,3-diium?
The IUPAC name of 1,3-dimethyl-1H-imidazole-1,3-diium (CID 22947747) is 1,3-dimethyl-1H-imidazole-1,3-diium.
What is the SMILES notation for 1,3-dimethyl-1H-imidazole-1,3-diium?
The canonical SMILES for 1,3-dimethyl-1H-imidazole-1,3-diium is C[N+]1=C[NH+](C)C=C1.
What is the InChIKey of 1,3-dimethyl-1H-imidazole-1,3-diium?
The InChIKey is HVVRUQBMAZRKPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N2/c1-6-3-4-7(2)5-6/h3-5H,1-2H3/q+1/p+1.
What are the key properties of 1,3-dimethyl-1H-imidazole-1,3-diium?
1,3-dimethyl-1H-imidazole-1,3-diium has a molecular weight of 98.15 g/mol, XLogP of -1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1H-imidazole-1,3-diium is sourced from PubChem (CID 22947747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).