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

C39H82N2O6P+ — CID 134760891

IUPAC2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/t37-,38+/m1/s1
InChIKeyQHZIGNLCLJPLCU-AMAPPZPBSA-O
MW706.07 g/mol
LogP10.63
Rot. Bonds37

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

2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134760891) has the molecular formula C39H82N2O6P+ and a molecular weight of 706.07 g/mol. Its IUPAC name is 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134760891
Molecular FormulaC39H82N2O6P+
Molecular Weight706.07 g/mol
Exact Mass705.59
IUPAC Name2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/t37-,38+/m1/s1
InChIKeyQHZIGNLCLJPLCU-AMAPPZPBSA-O
XLogP10.63
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.07
LogP ≤ 510.63
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'}

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Related Compounds

2-[hydroxy-[3-hydroxy-2-(nonadecanoylamino)heptadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 133039770
2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732777
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134760891) is 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is QHZIGNLCLJPLCU-AMAPPZPBSA-O. The full InChI is InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p+1/t37-,38+/m1/s1.
What are the key properties of 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 706.07 g/mol, XLogP of 10.63, 37 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-2-(hexadecanoylamino)-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134760891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).