2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C43H89NO7P+ — CID 10652724

IUPAC2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C43H88NO7P/c1-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-43(45)51-42(40-50-52(46,47)49-37-36-44(4,5)6)39-48-38-41(3)34-32-30-28-26-24-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3/p+1/t41?,42-/m1/s1
InChIKeyLUWHRGPUPSQWNJ-FBUHDGFBSA-O
MW763.16 g/mol
LogP12.74
Rot. Bonds41

About 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10652724) has the molecular formula C43H89NO7P+ and a molecular weight of 763.16 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID10652724
Molecular FormulaC43H89NO7P+
Molecular Weight763.16 g/mol
Exact Mass762.64
IUPAC Name2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C43H88NO7P/c1-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-43(45)51-42(40-50-52(46,47)49-37-36-44(4,5)6)39-48-38-41(3)34-32-30-28-26-24-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3/p+1/t41?,42-/m1/s1
InChIKeyLUWHRGPUPSQWNJ-FBUHDGFBSA-O
XLogP12.74
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.16
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047774
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[(3-docosoxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165217409
2-[(3-docosoxy-2-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165279991
2-[(2-heptacosanoyloxy-3-undecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165327687
2-[hydroxy-(3-octadecoxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 138267261
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
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-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 10652724) is 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCC(C)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LUWHRGPUPSQWNJ-FBUHDGFBSA-O. The full InChI is InChI=1S/C43H88NO7P/c1-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-43(45)51-42(40-50-52(46,47)49-37-36-44(4,5)6)39-48-38-41(3)34-32-30-28-26-24-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3/p+1/t41?,42-/m1/s1.
What are the key properties of 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 763.16 g/mol, XLogP of 12.74, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10652724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).