[(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H86NO6P — CID 131801679

IUPAC[(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36-37,39-40,44H,6-19,21,23-35,38,41-43H2,1-5H3/b22-20-,39-36-,40-37-/t44-/m1/s1
InChIKeyYJTJKQOTVSAOSY-NZPQLVOLSA-N
MW756.15 g/mol
LogP13.14
Rot. Bonds41

About [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 131801679) has the molecular formula C44H86NO6P and a molecular weight of 756.15 g/mol. Its IUPAC name is [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID131801679
Molecular FormulaC44H86NO6P
Molecular Weight756.15 g/mol
Exact Mass755.62
IUPAC Name[(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36-37,39-40,44H,6-19,21,23-35,38,41-43H2,1-5H3/b22-20-,39-36-,40-37-/t44-/m1/s1
InChIKeyYJTJKQOTVSAOSY-NZPQLVOLSA-N
XLogP13.14
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.15
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 131801679) is [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YJTJKQOTVSAOSY-NZPQLVOLSA-N. The full InChI is InChI=1S/C44H86NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,36-37,39-40,44H,6-19,21,23-35,38,41-43H2,1-5H3/b22-20-,39-36-,40-37-/t44-/m1/s1.
What are the key properties of [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 756.15 g/mol, XLogP of 13.14, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 131801679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).