About deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide (PubChem CID 162027729) has the molecular formula C37H53N3O10Si
and a molecular weight of 728.93 g/mol. Its IUPAC name is deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide.
Molecular Properties
| Compound Name | deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide |
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| PubChem CID | 162027729 |
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| Molecular Formula | C37H53N3O10Si |
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| Molecular Weight | 728.93 g/mol |
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| Exact Mass | 728.36 |
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| IUPAC Name | deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide |
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| SMILES | CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCO[Si](CCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)(OCC)OCC.[H][2H] |
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| InChI | InChI=1S/C23H36N2O6Si.C14H15NO4.H2/c1-6-25(7-2)19-13-12-18-16-20(23(27)31-21(18)17-19)22(26)24-14-11-15-32(28-8-3,29-9-4)30-10-5;1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10;/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,24,26);5-8H,3-4H2,1-2H3,(H,16,17);1H/i;;1+1 |
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| InChIKey | YVPLAOUSXBPMDR-FCHARDOESA-N |
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| XLogP | 6.39 |
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| TPSA | 160.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 728.93 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
The IUPAC name of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide (CID 162027729) is deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide.
What is the SMILES notation for deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
The canonical SMILES for deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide is CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1.CCO[Si](CCCNC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O)(OCC)OCC.[H][2H].
What is the InChIKey of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
The InChIKey is YVPLAOUSXBPMDR-FCHARDOESA-N. The full InChI is InChI=1S/C23H36N2O6Si.C14H15NO4.H2/c1-6-25(7-2)19-13-12-18-16-20(23(27)31-21(18)17-19)22(26)24-14-11-15-32(28-8-3,29-9-4)30-10-5;1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10;/h12-13,16-17H,6-11,14-15H2,1-5H3,(H,24,26);5-8H,3-4H2,1-2H3,(H,16,17);1H/i;;1+1.
What are the key properties of deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide?
deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide has a molecular weight of 728.93 g/mol, XLogP of 6.39, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;7-(diethylamino)-2-oxochromene-3-carboxylic acid;7-(diethylamino)-2-oxo-N-(3-triethoxysilylpropyl)chromene-3-carboxamide is sourced from PubChem (CID 162027729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).