2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H55NO9P+ — CID 102496568

IUPAC2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=O
InChIInChI=1S/C28H54NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)35-24-26(38-28(32)20-18-22-30)25-37-39(33,34)36-23-21-29(2,3)4/h22,26H,5-21,23-25H2,1-4H3/p+1/t26-/m1/s1
InChIKeyBHSGUPRVLFLKQP-AREMUKBSSA-O
MW580.72 g/mol
LogP5.74
Rot. Bonds27

About 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102496568) has the molecular formula C28H55NO9P+ and a molecular weight of 580.72 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102496568
Molecular FormulaC28H55NO9P+
Molecular Weight580.72 g/mol
Exact Mass580.36
IUPAC Name2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=O
InChIInChI=1S/C28H54NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)35-24-26(38-28(32)20-18-22-30)25-37-39(33,34)36-23-21-29(2,3)4/h22,26H,5-21,23-25H2,1-4H3/p+1/t26-/m1/s1
InChIKeyBHSGUPRVLFLKQP-AREMUKBSSA-O
XLogP5.74
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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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)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102496568) is 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=O.
What is the InChIKey of 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BHSGUPRVLFLKQP-AREMUKBSSA-O. The full InChI is InChI=1S/C28H54NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)35-24-26(38-28(32)20-18-22-30)25-37-39(33,34)36-23-21-29(2,3)4/h22,26H,5-21,23-25H2,1-4H3/p+1/t26-/m1/s1.
What are the key properties of 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 580.72 g/mol, XLogP of 5.74, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-hexadecanoyloxy-2-(4-oxobutanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102496568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).