[3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate

C61H125N2O6P — CID 164500129

IUPAC[3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCC
InChIInChI=1S/C61H125N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-15-13-11-9-7-2/h59-60,64H,6-58H2,1-5H3,(H-,62,65,66,67)
InChIKeyZFPYMGMILBBNHY-UHFFFAOYSA-N
MW1013.65 g/mol
LogP18.58
Rot. Bonds59

About [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164500129) has the molecular formula C61H125N2O6P and a molecular weight of 1013.65 g/mol. Its IUPAC name is [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164500129
Molecular FormulaC61H125N2O6P
Molecular Weight1013.65 g/mol
Exact Mass1012.93
IUPAC Name[3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCC
InChIInChI=1S/C61H125N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-15-13-11-9-7-2/h59-60,64H,6-58H2,1-5H3,(H-,62,65,66,67)
InChIKeyZFPYMGMILBBNHY-UHFFFAOYSA-N
XLogP18.58
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.65
LogP ≤ 518.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(heptacosanoylamino)-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138302789
[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039935
[3-hydroxy-2-(nonacosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138281442
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749583
[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931153
[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741326
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760823
[3-hydroxy-2-(nonadecanoylamino)nonacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138290672
[(2S,3R)-3-hydroxy-2-(tridecanoylamino)pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134731760
[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138176677
[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764088
[3-hydroxy-2-(octacosanoylamino)tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247848

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164500129) is [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZFPYMGMILBBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H125N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-61(65)62-59(58-69-70(66,67)68-57-56-63(3,4)5)60(64)54-52-50-48-15-13-11-9-7-2/h59-60,64H,6-58H2,1-5H3,(H-,62,65,66,67).
What are the key properties of [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1013.65 g/mol, XLogP of 18.58, 59 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(tritetracontanoylamino)tridecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164500129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).