About 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide
5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide (PubChem CID 11456973) has the molecular formula C28H50I2N2O2S2
and a molecular weight of 764.66 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide.
Molecular Properties
| Compound Name | 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide |
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| PubChem CID | 11456973 |
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| Molecular Formula | C28H50I2N2O2S2 |
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| Molecular Weight | 764.66 g/mol |
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| Exact Mass | 764.14 |
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| IUPAC Name | 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide |
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| SMILES | CCOCCc1sc[n+](CCCCCCCCCCCC[n+]2csc(CCOCC)c2C)c1C.[I-].[I-] |
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| InChI | InChI=1S/C28H50N2O2S2.2HI/c1-5-31-21-17-27-25(3)29(23-33-27)19-15-13-11-9-7-8-10-12-14-16-20-30-24-34-28(26(30)4)18-22-32-6-2;;/h23-24H,5-22H2,1-4H3;2*1H/q+2;;/p-2 |
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| InChIKey | RZNQOEJYPZSYEI-UHFFFAOYSA-L |
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| XLogP | 0.77 |
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| TPSA | 26.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 764.66 |
| LogP ≤ 5 | 0.77 |
| H-Bond Donors ≤ 5 | 0 |
| 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 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The IUPAC name of 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide (CID 11456973) is 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide.
What is the SMILES notation for 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The canonical SMILES for 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide is CCOCCc1sc[n+](CCCCCCCCCCCC[n+]2csc(CCOCC)c2C)c1C.[I-].[I-].
What is the InChIKey of 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The InChIKey is RZNQOEJYPZSYEI-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H50N2O2S2.2HI/c1-5-31-21-17-27-25(3)29(23-33-27)19-15-13-11-9-7-8-10-12-14-16-20-30-24-34-28(26(30)4)18-22-32-6-2;;/h23-24H,5-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide has a molecular weight of 764.66 g/mol, XLogP of 0.77, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethyl)-3-[12-[5-(2-ethoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide is sourced from PubChem (CID 11456973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).