About 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane
2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane (PubChem CID 90847079) has the molecular formula C52H108NO12P
and a molecular weight of 970.40 g/mol. Its IUPAC name is 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane.
Molecular Properties
| Compound Name | 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane |
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| PubChem CID | 90847079 |
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| Molecular Formula | C52H108NO12P |
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| Molecular Weight | 970.40 g/mol |
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| Exact Mass | 969.76 |
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| IUPAC Name | 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane |
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| SMILES | CC.CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCOCC(CO)OP(=O)(O)OC)OCCCCCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C50H102NO12P.C2H6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-59-46-49(61-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-62-50(53)51-36-39-57-40-41-58-42-43-60-45-48(44-52)63-64(54,55)56-3;1-2/h48-49,52H,4-47H2,1-3H3,(H,51,53)(H,54,55);1-2H3 |
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| InChIKey | GDHBJIRNXONIMQ-UHFFFAOYSA-N |
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| XLogP | 13.84 |
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| TPSA | 160.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 54 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 970.40 |
| LogP ≤ 5 | 13.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?
The IUPAC name of 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane (CID 90847079) is 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane.
What is the SMILES notation for 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?
The canonical SMILES for 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane is CC.CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCOCCOCCOCC(CO)OP(=O)(O)OC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?
The InChIKey is GDHBJIRNXONIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102NO12P.C2H6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-59-46-49(61-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-62-50(53)51-36-39-57-40-41-58-42-43-60-45-48(44-52)63-64(54,55)56-3;1-2/h48-49,52H,4-47H2,1-3H3,(H,51,53)(H,54,55);1-2H3.
What are the key properties of 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane?
2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane has a molecular weight of 970.40 g/mol, XLogP of 13.84, 54 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctadecoxypropyl N-[2-[2-[2-[3-hydroxy-2-[hydroxy(methoxy)phosphoryl]oxypropoxy]ethoxy]ethoxy]ethyl]carbamate;ethane is sourced from PubChem (CID 90847079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).