2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C26H53NO5P+ — CID 54281457

IUPAC2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCCC(CO)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(24-28)25-32-33(29,30)31-23-22-27(2,3)4/h9-10,12-13,26,28H,5-8,11,14-25H2,1-4H3/p+1
InChIKeyRRBLHVKNYKRDBE-UHFFFAOYSA-O
MW490.69 g/mol
LogP6.64
Rot. Bonds23

About 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 54281457) has the molecular formula C26H53NO5P+ and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID54281457
Molecular FormulaC26H53NO5P+
Molecular Weight490.69 g/mol
Exact Mass490.37
IUPAC Name2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCC=CCC=CCCCCCCCCC(CO)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(24-28)25-32-33(29,30)31-23-22-27(2,3)4/h9-10,12-13,26,28H,5-8,11,14-25H2,1-4H3/p+1
InChIKeyRRBLHVKNYKRDBE-UHFFFAOYSA-O
XLogP6.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Oleylphosphonocholine
CID 45266434
2-[Docos-13-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 132550
9-Octadecen-1-ol, 1-(dihydrogen phosphate), (9Z)-, compd. with 2-(dibutylamino)ethanol (1:?)
CID 6437190
2-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 9932596
2-[hydroxy-[(E)-octadec-9-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 14856194
2-[[(2S)-1,2-dihydroxytricosa-8,11,14,17-tetraen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90787461
2-[[(2S)-1,2-dihydroxyhenicos-12-en-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 123819232
Einecs 298-284-6
CID 44145933
Einecs 298-778-1
CID 44147379
Einecs 298-779-7
CID 44150461
Einecs 298-780-2
CID 44150825
Einecs 298-085-4
CID 44151609

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 54281457) is 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC=CCC=CCCCCCCCCC(CO)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RRBLHVKNYKRDBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(24-28)25-32-33(29,30)31-23-22-27(2,3)4/h9-10,12-13,26,28H,5-8,11,14-25H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 490.69 g/mol, XLogP of 6.64, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-(hydroxymethyl)icosa-11,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 54281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).