[(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C24H50NO6P — CID 24779503

IUPAC[(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h8-9,24,26H,5-7,10-23H2,1-4H3/b9-8-/t24-/m1/s1
InChIKeyCSVZQGDLAXUFQD-XXXZYALBSA-N
MW479.64 g/mol
LogP4.83
Rot. Bonds23

About [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779503) has the molecular formula C24H50NO6P and a molecular weight of 479.64 g/mol. Its IUPAC name is [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779503
Molecular FormulaC24H50NO6P
Molecular Weight479.64 g/mol
Exact Mass479.34
IUPAC Name[(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC/C=C\CCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h8-9,24,26H,5-7,10-23H2,1-4H3/b9-8-/t24-/m1/s1
InChIKeyCSVZQGDLAXUFQD-XXXZYALBSA-N
XLogP4.83
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779503) is [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CSVZQGDLAXUFQD-XXXZYALBSA-N. The full InChI is InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h8-9,24,26H,5-7,10-23H2,1-4H3/b9-8-/t24-/m1/s1.
What are the key properties of [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 479.64 g/mol, XLogP of 4.83, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(Z)-hexadec-11-enoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).