About sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride
sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride (PubChem CID 173424033) has the molecular formula C23H26N3NaO7
and a molecular weight of 479.47 g/mol. Its IUPAC name is sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride.
Molecular Properties
| Compound Name | sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride |
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| PubChem CID | 173424033 |
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| Molecular Formula | C23H26N3NaO7 |
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| Molecular Weight | 479.47 g/mol |
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| Exact Mass | 479.17 |
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| IUPAC Name | sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride |
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| SMILES | CCCc1c(OCC(O)CNc2cccc(NC(=O)C(=O)O)c2C#N)ccc(C(C)=O)c1O.[H-].[Na+] |
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| InChI | InChI=1S/C23H25N3O7.Na.H/c1-3-5-16-20(9-8-15(13(2)27)21(16)29)33-12-14(28)11-25-18-6-4-7-19(17(18)10-24)26-22(30)23(31)32;;/h4,6-9,14,25,28-29H,3,5,11-12H2,1-2H3,(H,26,30)(H,31,32);;/q;+1;-1 |
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| InChIKey | TVMQATNHMQOQOV-UHFFFAOYSA-N |
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| XLogP | -0.59 |
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| TPSA | 168.98 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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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 | 479.47 |
| LogP ≤ 5 | -0.59 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
The IUPAC name of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride (CID 173424033) is sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride.
What is the SMILES notation for sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
The canonical SMILES for sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride is CCCc1c(OCC(O)CNc2cccc(NC(=O)C(=O)O)c2C#N)ccc(C(C)=O)c1O.[H-].[Na+].
What is the InChIKey of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
The InChIKey is TVMQATNHMQOQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7.Na.H/c1-3-5-16-20(9-8-15(13(2)27)21(16)29)33-12-14(28)11-25-18-6-4-7-19(17(18)10-24)26-22(30)23(31)32;;/h4,6-9,14,25,28-29H,3,5,11-12H2,1-2H3,(H,26,30)(H,31,32);;/q;+1;-1.
What are the key properties of sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride?
sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride has a molecular weight of 479.47 g/mol, XLogP of -0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[3-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]amino]-2-cyanoanilino]-2-oxoacetic acid;hydride is sourced from PubChem (CID 173424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).