2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

C47H95NO8P+ — CID 164503869

IUPAC2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H94NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-15-13-11-9-7-2/h45H,6-44H2,1-5H3/p+1
InChIKeyZMXSHOONUDLRPW-UHFFFAOYSA-O
MW833.25 g/mol
LogP13.97
Rot. Bonds45

About 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164503869) has the molecular formula C47H95NO8P+ and a molecular weight of 833.25 g/mol. Its IUPAC name is 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID164503869
Molecular FormulaC47H95NO8P+
Molecular Weight833.25 g/mol
Exact Mass832.68
IUPAC Name2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C47H94NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-15-13-11-9-7-2/h45H,6-44H2,1-5H3/p+1
InChIKeyZMXSHOONUDLRPW-UHFFFAOYSA-O
XLogP13.97
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.25
LogP ≤ 513.97
H-Bond Donors ≤ 51
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'}

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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-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 164503869) is 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZMXSHOONUDLRPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H94NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-15-13-11-9-7-2/h45H,6-44H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 833.25 g/mol, XLogP of 13.97, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-octacosanoyloxy-3-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164503869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).