[3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H99N2O6P — CID 133039943

IUPAC[3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h46-47,51H,6-45H2,1-5H3,(H-,49,52,53,54)
InChIKeyGFLDDOQLLVKYKC-UHFFFAOYSA-N
MW831.30 g/mol
LogP13.51
Rot. Bonds46

About [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 133039943) has the molecular formula C48H99N2O6P and a molecular weight of 831.30 g/mol. Its IUPAC name is [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID133039943
Molecular FormulaC48H99N2O6P
Molecular Weight831.30 g/mol
Exact Mass830.72
IUPAC Name[3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C48H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h46-47,51H,6-45H2,1-5H3,(H-,49,52,53,54)
InChIKeyGFLDDOQLLVKYKC-UHFFFAOYSA-N
XLogP13.51
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.30
LogP ≤ 513.51
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-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 133039943) is [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is GFLDDOQLLVKYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-19-17-15-13-11-9-7-2/h46-47,51H,6-45H2,1-5H3,(H-,49,52,53,54).
What are the key properties of [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 831.30 g/mol, XLogP of 13.51, 46 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(pentacosanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 133039943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).