About 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide (PubChem CID 11422393) has the molecular formula C20H34I2N2O2S2
and a molecular weight of 652.45 g/mol. Its IUPAC name is 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide.
Molecular Properties
| Compound Name | 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide |
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| PubChem CID | 11422393 |
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| Molecular Formula | C20H34I2N2O2S2 |
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| Molecular Weight | 652.45 g/mol |
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| Exact Mass | 652.02 |
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| IUPAC Name | 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide |
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| SMILES | Cc1c(CCO)sc[n+]1CCCCCCCC[n+]1csc(CCO)c1C.[I-].[I-] |
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| InChI | InChI=1S/C20H34N2O2S2.2HI/c1-17-19(9-13-23)25-15-21(17)11-7-5-3-4-6-8-12-22-16-26-20(10-14-24)18(22)2;;/h15-16,23-24H,3-14H2,1-2H3;2*1H/q+2;;/p-2 |
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| InChIKey | CFIKYSDQXKNBFS-UHFFFAOYSA-L |
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| XLogP | -2.88 |
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| TPSA | 48.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 652.45 |
| LogP ≤ 5 | -2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
The IUPAC name of 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide (CID 11422393) is 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide.
What is the SMILES notation for 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
The canonical SMILES for 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide is Cc1c(CCO)sc[n+]1CCCCCCCC[n+]1csc(CCO)c1C.[I-].[I-].
What is the InChIKey of 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
The InChIKey is CFIKYSDQXKNBFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H34N2O2S2.2HI/c1-17-19(9-13-23)25-15-21(17)11-7-5-3-4-6-8-12-22-16-26-20(10-14-24)18(22)2;;/h15-16,23-24H,3-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide has a molecular weight of 652.45 g/mol, XLogP of -2.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide is sourced from PubChem (CID 11422393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).