[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C25H52NO4P — CID 58922700

IUPAC[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H52NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-31(27,28)30-25-23-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/b13-12-
InChIKeyFEMJJZKNBWBNPB-SEYXRHQNSA-N
MW461.67 g/mol
LogP7.01
Rot. Bonds23

About [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 58922700) has the molecular formula C25H52NO4P and a molecular weight of 461.67 g/mol. Its IUPAC name is [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID58922700
Molecular FormulaC25H52NO4P
Molecular Weight461.67 g/mol
Exact Mass461.36
IUPAC Name[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H52NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-31(27,28)30-25-23-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/b13-12-
InChIKeyFEMJJZKNBWBNPB-SEYXRHQNSA-N
XLogP7.01
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 57.01
H-Bond Donors ≤ 50
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

[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326

Frequently Asked Questions

What is the IUPAC name of [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 58922700) is [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is FEMJJZKNBWBNPB-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H52NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-31(27,28)30-25-23-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/b13-12-.
What are the key properties of [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 461.67 g/mol, XLogP of 7.01, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 58922700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).