2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium

C25H53NO5P+ — CID 4590

IUPAC2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-25-31-32(27,28)30-23-21-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/p+1
InChIKeyNPLMVGGTFDUQHL-UHFFFAOYSA-O
MW478.68 g/mol
LogP6.88
Rot. Bonds24

About 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 4590) has the molecular formula C25H53NO5P+ and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID4590
Molecular FormulaC25H53NO5P+
Molecular Weight478.68 g/mol
Exact Mass478.37
IUPAC Name2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-25-31-32(27,28)30-23-21-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/p+1
InChIKeyNPLMVGGTFDUQHL-UHFFFAOYSA-O
XLogP6.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.88
H-Bond Donors ≤ 51
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

Oleylphosphocholine
CID 9932595
Erufosine
CID 10323834
1-(9Z-octadecenyl)-2-acetyl-sn-glycero-3-phosphocholine
CID 16759362
Erucylphosphocholine
CID 6439461
[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779374
[2-acetyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779378
[2-acetyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779381
Elaidylphosphocholine
CID 14856193
1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine
CID 24779510
11-Cyclopentadecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801717
1-(11Z-octadecenyl)-sn-glycero-3-phosphocholine
CID 21672239
2-(4-Tetradecylidenecyclohexyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 9983577

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium (CID 4590) is 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC=CCCCCCCCCOCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NPLMVGGTFDUQHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-25-31-32(27,28)30-23-21-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 478.68 g/mol, XLogP of 6.88, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(2-octadec-9-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 4590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).