About ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate
ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate (PubChem CID 159521353) has the molecular formula C23H44N4O13P2
and a molecular weight of 646.57 g/mol. Its IUPAC name is ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate.
Molecular Properties
| Compound Name | ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate |
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| PubChem CID | 159521353 |
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| Molecular Formula | C23H44N4O13P2 |
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| Molecular Weight | 646.57 g/mol |
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| Exact Mass | 646.24 |
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| IUPAC Name | ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate |
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| SMILES | CCOC(=O)NCc1cn(CCC(=O)CCCCCCCOP(=O)(O)OCCOCCOCCOP(=O)(O)OC)nn1 |
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| InChI | InChI=1S/C23H44N4O13P2/c1-3-37-23(29)24-19-21-20-27(26-25-21)11-10-22(28)9-7-5-4-6-8-12-38-42(32,33)40-18-16-36-14-13-35-15-17-39-41(30,31)34-2/h20H,3-19H2,1-2H3,(H,24,29)(H,30,31)(H,32,33) |
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| InChIKey | MBVMWLMKGHZLMC-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 216.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.57 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate (CID 159521353) is ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate is CCOC(=O)NCc1cn(CCC(=O)CCCCCCCOP(=O)(O)OCCOCCOCCOP(=O)(O)OC)nn1.
What is the InChIKey of ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate?
The InChIKey is MBVMWLMKGHZLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O13P2/c1-3-37-23(29)24-19-21-20-27(26-25-21)11-10-22(28)9-7-5-4-6-8-12-38-42(32,33)40-18-16-36-14-13-35-15-17-39-41(30,31)34-2/h20H,3-19H2,1-2H3,(H,24,29)(H,30,31)(H,32,33).
What are the key properties of ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate?
ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate has a molecular weight of 646.57 g/mol, XLogP of 2.75, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-[10-[hydroxy-[2-[2-[2-[hydroxy(methoxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]phosphoryl]oxy-3-oxodecyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 159521353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).