About 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide
2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide (PubChem CID 24840361) has the molecular formula C20H38I2N4O4
and a molecular weight of 652.36 g/mol. Its IUPAC name is 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide.
Molecular Properties
| Compound Name | 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide |
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| PubChem CID | 24840361 |
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| Molecular Formula | C20H38I2N4O4 |
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| Molecular Weight | 652.36 g/mol |
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| Exact Mass | 652.10 |
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| IUPAC Name | 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide |
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| SMILES | CC(C(=O)N1CCN(C(=O)CC[N+]2(C)CCOCC2)CC1)[N+]1(C)CCOCC1.[I-].[I-] |
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| InChI | InChI=1S/C20H38N4O4.2HI/c1-18(24(3)12-16-28-17-13-24)20(26)22-7-5-21(6-8-22)19(25)4-9-23(2)10-14-27-15-11-23;;/h18H,4-17H2,1-3H3;2*1H/q+2;;/p-2 |
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| InChIKey | MBACHAIJOGPNJW-UHFFFAOYSA-L |
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| XLogP | -6.60 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 652.36 |
| LogP ≤ 5 | -6.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
The IUPAC name of 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide (CID 24840361) is 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide.
What is the SMILES notation for 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
The canonical SMILES for 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide is CC(C(=O)N1CCN(C(=O)CC[N+]2(C)CCOCC2)CC1)[N+]1(C)CCOCC1.[I-].[I-].
What is the InChIKey of 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
The InChIKey is MBACHAIJOGPNJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H38N4O4.2HI/c1-18(24(3)12-16-28-17-13-24)20(26)22-7-5-21(6-8-22)19(25)4-9-23(2)10-14-27-15-11-23;;/h18H,4-17H2,1-3H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide?
2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide has a molecular weight of 652.36 g/mol, XLogP of -6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-4-ium-4-yl)-1-[4-[3-(4-methylmorpholin-4-ium-4-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide is sourced from PubChem (CID 24840361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).