2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium

C44H89NO6P+ — CID 101150286

IUPAC2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(COP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)40-42(41-51-52(48,49)50-39-38-45(3,4)5)44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1
InChIKeyZJMUBPDBWVAQJH-UHFFFAOYSA-O
MW759.17 g/mol
LogP13.49
Rot. Bonds42

About 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 101150286) has the molecular formula C44H89NO6P+ and a molecular weight of 759.17 g/mol. Its IUPAC name is 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID101150286
Molecular FormulaC44H89NO6P+
Molecular Weight759.17 g/mol
Exact Mass758.64
IUPAC Name2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(COP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)40-42(41-51-52(48,49)50-39-38-45(3,4)5)44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1
InChIKeyZJMUBPDBWVAQJH-UHFFFAOYSA-O
XLogP13.49
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.17
LogP ≤ 513.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10347150
2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100922657
2-[[(2S)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87163940
2-[hydroxy-(2-hydroxy-3-tetradecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 3045267
2-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138138810
2-[hydroxy-(2-hydroxy-3-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313974
2-[hydroxy-[(2R)-2-hydroxy-3-pentadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313977
(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
CID 19378411
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[[(2S)-3-hexadecanoyl-2,3-dihydroxy-4-oxononadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54179134

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium (CID 101150286) is 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)CC(COP(=O)(O)OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZJMUBPDBWVAQJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)40-42(41-51-52(48,49)50-39-38-45(3,4)5)44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 759.17 g/mol, XLogP of 13.49, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-octadecanoyl-4-oxohenicosoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 101150286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).