About sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride
sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride (PubChem CID 137332226) has the molecular formula C11H21ClNNaO7
and a molecular weight of 337.73 g/mol. Its IUPAC name is sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride.
Molecular Properties
| Compound Name | sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride |
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| PubChem CID | 137332226 |
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| Molecular Formula | C11H21ClNNaO7 |
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| Molecular Weight | 337.73 g/mol |
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| Exact Mass | 337.09 |
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| IUPAC Name | sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride |
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| SMILES | C[N+](C)(C)CCO.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Cl-].[Na+] |
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| InChI | InChI=1S/C6H8O6.C5H14NO.ClH.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7;;/h2,5,7-10H,1H2;7H,4-5H2,1-3H3;1H;/q;+1;;+1/p-2/t2-,5+;;;/m0.../s1 |
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| InChIKey | ZWPONHJQXFUAAU-JDYVBSGKSA-L |
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| XLogP | -8.91 |
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| TPSA | 130.28 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 21 |
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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 | 337.73 |
| LogP ≤ 5 | -8.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride?
The IUPAC name of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride (CID 137332226) is sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride.
What is the SMILES notation for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride?
The canonical SMILES for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride is C[N+](C)(C)CCO.O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Cl-].[Na+].
What is the InChIKey of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride?
The InChIKey is ZWPONHJQXFUAAU-JDYVBSGKSA-L. The full InChI is InChI=1S/C6H8O6.C5H14NO.ClH.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-6(2,3)4-5-7;;/h2,5,7-10H,1H2;7H,4-5H2,1-3H3;1H;/q;+1;;+1/p-2/t2-,5+;;;/m0.../s1.
What are the key properties of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride?
sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride has a molecular weight of 337.73 g/mol, XLogP of -8.91, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;2-hydroxyethyl(trimethyl)azanium;chloride is sourced from PubChem (CID 137332226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).