2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium

C56H108N2O7P+ — CID 23313142

IUPAC2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CNCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C56H107N2O7P/c1-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-43-49-62-53-55(65-66(60,61)64-50-48-58(2,3)4)51-57-47-42-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-41-46-56(59)63-52-54-44-39-38-40-45-54/h38-40,44-45,55,57H,5-37,41-43,46-53H2,1-4H3/p+1
InChIKeyVCIBBEBXLWDHJH-UHFFFAOYSA-O
MW952.46 g/mol
LogP16.00
Rot. Bonds52

About 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 23313142) has the molecular formula C56H108N2O7P+ and a molecular weight of 952.46 g/mol. Its IUPAC name is 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID23313142
Molecular FormulaC56H108N2O7P+
Molecular Weight952.46 g/mol
Exact Mass951.79
IUPAC Name2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCOCC(CNCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C56H107N2O7P/c1-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-43-49-62-53-55(65-66(60,61)64-50-48-58(2,3)4)51-57-47-42-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-41-46-56(59)63-52-54-44-39-38-40-45-54/h38-40,44-45,55,57H,5-37,41-43,46-53H2,1-4H3/p+1
InChIKeyVCIBBEBXLWDHJH-UHFFFAOYSA-O
XLogP16.00
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.46
LogP ≤ 516.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[1-hexadecoxy-3-[(2-oxo-2-phenylmethoxyethyl)amino]propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313008
2-[hydroxy-[1-(octadecylamino)-3-tetradecoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 19897857
2-[(1-anilino-3-hexadecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313030
2-[[1-decoxy-3-(ethylamino)propan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313112
2-[(1-acetamido-3-dodecoxypropan-2-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23313170
[1-decoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313145
[1-icosoxy-3-(icosylamino)propan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23313107
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium (CID 23313142) is 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCOCC(CNCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VCIBBEBXLWDHJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H107N2O7P/c1-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-43-49-62-53-55(65-66(60,61)64-50-48-58(2,3)4)51-57-47-42-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-41-46-56(59)63-52-54-44-39-38-40-45-54/h38-40,44-45,55,57H,5-37,41-43,46-53H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 952.46 g/mol, XLogP of 16.00, 52 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[1-icosoxy-3-[(21-oxo-21-phenylmethoxyhenicosyl)amino]propan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 23313142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).