2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C42H88N2O6P+ — CID 134732777

IUPAC2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/p+1/t40-,41+/m0/s1
InChIKeyGLBVKFLGDKDWNB-WVILEFPPSA-O
MW748.15 g/mol
LogP11.80
Rot. Bonds40

About 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134732777) has the molecular formula C42H88N2O6P+ and a molecular weight of 748.15 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134732777
Molecular FormulaC42H88N2O6P+
Molecular Weight748.15 g/mol
Exact Mass747.64
IUPAC Name2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/p+1/t40-,41+/m0/s1
InChIKeyGLBVKFLGDKDWNB-WVILEFPPSA-O
XLogP11.80
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.15
LogP ≤ 511.80
H-Bond Donors ≤ 53
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'}

Analyze 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[3-hydroxy-2-(nonadecanoylamino)heptadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039770
2-[hydroxy-[3-hydroxy-2-(tetradecanoylamino)hexadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039530
2-[hydroxy-[3-hydroxy-2-(tridecanoylamino)hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138184887
2-[[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134771549
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138266116
2-[[2-(decanoylamino)-3-hydroxyicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133040248
2-[[2-(dodecanoylamino)-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 133039526
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)tricosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138219271
2-[hydroxy-[3-hydroxy-2-(tetratetracontanoylamino)hexatriacontoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164502021
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)pentadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134750534
2-[[2-(dotriacontanoylamino)-3-hydroxynonadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138263473
2-[hydroxy-[3-hydroxy-2-(tetracosanoylamino)icosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133040286

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134732777) is 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GLBVKFLGDKDWNB-WVILEFPPSA-O. The full InChI is InChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/p+1/t40-,41+/m0/s1.
What are the key properties of 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 748.15 g/mol, XLogP of 11.80, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134732777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).