2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C162H327N3O24P3+3 — CID 138504241

IUPAC2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112NO8P.C54H108NO8P.C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h54H,6-53H2,1-5H3;52H,6-51H2,1-5H3;50H,6-49H2,1-5H3/p+3/t54-;52-;50-/m111/s1
InChIKeyXSKOMZDMKBGSIN-UOGFXQEYSA-Q
MW2794.32 g/mol
LogP50.12
Rot. Bonds156

About 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138504241) has the molecular formula C162H327N3O24P3+3 and a molecular weight of 2794.32 g/mol. Its IUPAC name is 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138504241
Molecular FormulaC162H327N3O24P3+3
Molecular Weight2794.32 g/mol
Exact Mass2792.37
IUPAC Name2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112NO8P.C54H108NO8P.C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h54H,6-53H2,1-5H3;52H,6-51H2,1-5H3;50H,6-49H2,1-5H3/p+3/t54-;52-;50-/m111/s1
InChIKeyXSKOMZDMKBGSIN-UOGFXQEYSA-Q
XLogP50.12
TPSA325.08 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds156
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002794.32
LogP ≤ 550.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138504241) is 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XSKOMZDMKBGSIN-UOGFXQEYSA-Q. The full InChI is InChI=1S/C56H112NO8P.C54H108NO8P.C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h54H,6-53H2,1-5H3;52H,6-51H2,1-5H3;50H,6-49H2,1-5H3/p+3/t54-;52-;50-/m111/s1.
What are the key properties of 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 2794.32 g/mol, XLogP of 50.12, 156 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-di(docosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tetracosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138504241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).