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

C49H99NO8P+ — CID 134738893

IUPAC2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H98NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1/t47-/m1/s1
InChIKeyIPFJQDGFLVQHAH-QZNUWAOFSA-O
MW861.30 g/mol
LogP14.75
Rot. Bonds47

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

2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134738893) has the molecular formula C49H99NO8P+ and a molecular weight of 861.30 g/mol. Its IUPAC name is 2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134738893
Molecular FormulaC49H99NO8P+
Molecular Weight861.30 g/mol
Exact Mass860.71
IUPAC Name2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C49H98NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1/t47-/m1/s1
InChIKeyIPFJQDGFLVQHAH-QZNUWAOFSA-O
XLogP14.75
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.30
LogP ≤ 514.75
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-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134738893) is 2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IPFJQDGFLVQHAH-QZNUWAOFSA-O. The full InChI is InChI=1S/C49H98NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1/t47-/m1/s1.
What are the key properties of 2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-hexadecanoyloxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 861.30 g/mol, XLogP of 14.75, 47 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-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134738893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).