[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H55N2O6P — CID 59982936

IUPAC[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CO)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H55N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)27-25(23-29)24-34-35(31,32)33-22-21-28(2,3)4/h25,29H,5-24H2,1-4H3,(H-,27,30,31,32)
InChIKeyFEMNLODGDGXYGB-UHFFFAOYSA-N
MW522.71 g/mol
LogP4.93
Rot. Bonds25

About [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59982936) has the molecular formula C26H55N2O6P and a molecular weight of 522.71 g/mol. Its IUPAC name is [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID59982936
Molecular FormulaC26H55N2O6P
Molecular Weight522.71 g/mol
Exact Mass522.38
IUPAC Name[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CO)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C26H55N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)27-25(23-29)24-34-35(31,32)33-22-21-28(2,3)4/h25,29H,5-24H2,1-4H3,(H-,27,30,31,32)
InChIKeyFEMNLODGDGXYGB-UHFFFAOYSA-N
XLogP4.93
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.71
LogP ≤ 54.93
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

[(2R)-2-(hexadecanoylamino)-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11136403
[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-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 59982936) is [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)NC(CO)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FEMNLODGDGXYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(30)27-25(23-29)24-34-35(31,32)33-22-21-28(2,3)4/h25,29H,5-24H2,1-4H3,(H-,27,30,31,32).
What are the key properties of [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 522.71 g/mol, XLogP of 4.93, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59982936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).