2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

C57H118N2O6P+ — CID 138266116

IUPAC2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H117N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h55-56,60H,6-54H2,1-5H3,(H-,58,61,62,63)/p+1
InChIKeySYAGSWGYHILMEI-UHFFFAOYSA-O
MW958.55 g/mol
LogP17.66
Rot. Bonds55

About 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138266116) has the molecular formula C57H118N2O6P+ and a molecular weight of 958.55 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138266116
Molecular FormulaC57H118N2O6P+
Molecular Weight958.55 g/mol
Exact Mass957.87
IUPAC Name2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H117N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h55-56,60H,6-54H2,1-5H3,(H-,58,61,62,63)/p+1
InChIKeySYAGSWGYHILMEI-UHFFFAOYSA-O
XLogP17.66
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.55
LogP ≤ 517.66
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-[[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-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138266116) is 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SYAGSWGYHILMEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H117N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-34-36-38-40-42-44-46-48-50-56(60)55(54-65-66(62,63)64-53-52-59(3,4)5)58-57(61)51-49-47-45-43-41-39-37-35-33-27-25-23-21-19-17-15-13-11-9-7-2/h55-56,60H,6-54H2,1-5H3,(H-,58,61,62,63)/p+1.
What are the key properties of 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 958.55 g/mol, XLogP of 17.66, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-hydroxy-2-(tricosanoylamino)nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138266116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).