[3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H91N2O6P — CID 138184886

IUPAC[3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)
InChIKeyJGJNBHBHDDRLEL-UHFFFAOYSA-N
MW775.19 g/mol
LogP11.95
Rot. Bonds42

About [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138184886) has the molecular formula C44H91N2O6P and a molecular weight of 775.19 g/mol. Its IUPAC name is [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138184886
Molecular FormulaC44H91N2O6P
Molecular Weight775.19 g/mol
Exact Mass774.66
IUPAC Name[3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50)
InChIKeyJGJNBHBHDDRLEL-UHFFFAOYSA-N
XLogP11.95
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.19
LogP ≤ 511.95
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-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138184886) is [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JGJNBHBHDDRLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-17-15-13-11-9-7-2/h42-43,47H,6-41H2,1-5H3,(H-,45,48,49,50).
What are the key properties of [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 775.19 g/mol, XLogP of 11.95, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(tridecanoylamino)hexacosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138184886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).