About 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide
3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide (PubChem CID 56843918) has the molecular formula C21H40I2N4O2
and a molecular weight of 634.39 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide.
Molecular Properties
| Compound Name | 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide |
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| PubChem CID | 56843918 |
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| Molecular Formula | C21H40I2N4O2 |
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| Molecular Weight | 634.39 g/mol |
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| Exact Mass | 634.12 |
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| IUPAC Name | 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide |
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| SMILES | C[N+]1(CCC(=O)N2CCN(C(=O)C[N+]3(C)CCCCC3)CC2)CCCCC1.[I-].[I-] |
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| InChI | InChI=1S/C21H40N4O2.2HI/c1-24(14-5-3-6-15-24)18-9-20(26)22-10-12-23(13-11-22)21(27)19-25(2)16-7-4-8-17-25;;/h3-19H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | HLXLXHBMXILPON-UHFFFAOYSA-L |
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| XLogP | -4.68 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 634.39 |
| LogP ≤ 5 | -4.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide (CID 56843918) is 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide is C[N+]1(CCC(=O)N2CCN(C(=O)C[N+]3(C)CCCCC3)CC2)CCCCC1.[I-].[I-].
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide?
The InChIKey is HLXLXHBMXILPON-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H40N4O2.2HI/c1-24(14-5-3-6-15-24)18-9-20(26)22-10-12-23(13-11-22)21(27)19-25(2)16-7-4-8-17-25;;/h3-19H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide?
3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide has a molecular weight of 634.39 g/mol, XLogP of -4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one diiodide is sourced from PubChem (CID 56843918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).