2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C54H109NO8P+ — CID 101071319

IUPAC2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C54H108NO8P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-53(56)63-52(50-62-64(58,59)61-48-47-55(4,5)6)49-60-54(57)51(44-41-38-35-32-29-26-23-20-17-14-11-8-2)45-42-39-36-33-30-27-24-21-18-15-12-9-3/h51-52H,7-50H2,1-6H3/p+1/t52-/m1/s1
InChIKeyLATCACWZNVLCPO-OIVUAWODSA-O
MW931.44 g/mol
LogP16.56
Rot. Bonds51

About 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 101071319) has the molecular formula C54H109NO8P+ and a molecular weight of 931.44 g/mol. Its IUPAC name is 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID101071319
Molecular FormulaC54H109NO8P+
Molecular Weight931.44 g/mol
Exact Mass930.79
IUPAC Name2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C54H108NO8P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-53(56)63-52(50-62-64(58,59)61-48-47-55(4,5)6)49-60-54(57)51(44-41-38-35-32-29-26-23-20-17-14-11-8-2)45-42-39-36-33-30-27-24-21-18-15-12-9-3/h51-52H,7-50H2,1-6H3/p+1/t52-/m1/s1
InChIKeyLATCACWZNVLCPO-OIVUAWODSA-O
XLogP16.56
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.44
LogP ≤ 516.56
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'}

Analyze 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)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-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 101071319) is 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LATCACWZNVLCPO-OIVUAWODSA-O. The full InChI is InChI=1S/C54H108NO8P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-53(56)63-52(50-62-64(58,59)61-48-47-55(4,5)6)49-60-54(57)51(44-41-38-35-32-29-26-23-20-17-14-11-8-2)45-42-39-36-33-30-27-24-21-18-15-12-9-3/h51-52H,7-50H2,1-6H3/p+1/t52-/m1/s1.
What are the key properties of 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 931.44 g/mol, XLogP of 16.56, 51 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101071319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).