[(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C27H56NO4P — CID 6439461

IUPAC[(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-33(29,30)32-27-25-28(2,3)4/h12-13H,5-11,14-27H2,1-4H3/b13-12-
InChIKeyKCRSJPCXPQESIU-SEYXRHQNSA-N
MW489.72 g/mol
LogP7.79
Rot. Bonds25

About [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 6439461) has the molecular formula C27H56NO4P and a molecular weight of 489.72 g/mol. Its IUPAC name is [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID6439461
Molecular FormulaC27H56NO4P
Molecular Weight489.72 g/mol
Exact Mass489.39
IUPAC Name[(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-33(29,30)32-27-25-28(2,3)4/h12-13H,5-11,14-27H2,1-4H3/b13-12-
InChIKeyKCRSJPCXPQESIU-SEYXRHQNSA-N
XLogP7.79
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 57.79
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 6439461) is [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is KCRSJPCXPQESIU-SEYXRHQNSA-N. The full InChI is InChI=1S/C27H56NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-31-33(29,30)32-27-25-28(2,3)4/h12-13H,5-11,14-27H2,1-4H3/b13-12-.
What are the key properties of [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 489.72 g/mol, XLogP of 7.79, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-docos-13-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 6439461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).