[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H86NO7P — CID 134750267

IUPAC[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h35,38,42H,6-34,36-37,39-41H2,1-5H3/b38-35+/t42-/m1/s1
InChIKeyMPFIJJLLOGFLNY-IAPKNFENSA-N
MW760.13 g/mol
LogP12.38
Rot. Bonds41

About [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134750267) has the molecular formula C43H86NO7P and a molecular weight of 760.13 g/mol. Its IUPAC name is [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134750267
Molecular FormulaC43H86NO7P
Molecular Weight760.13 g/mol
Exact Mass759.61
IUPAC Name[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h35,38,42H,6-34,36-37,39-41H2,1-5H3/b38-35+/t42-/m1/s1
InChIKeyMPFIJJLLOGFLNY-IAPKNFENSA-N
XLogP12.38
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.13
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740427
[(2R)-3-[(Z)-octadec-1-enoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923926
[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134762572
[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480705
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923902
[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480755
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480829
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749317
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480689
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923904
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-hexadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732785
[(2R)-3-[(E)-octadec-1-enoxy]-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740538

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134750267) is [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MPFIJJLLOGFLNY-IAPKNFENSA-N. The full InChI is InChI=1S/C43H86NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44(3,4)5)40-48-38-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h35,38,42H,6-34,36-37,39-41H2,1-5H3/b38-35+/t42-/m1/s1.
What are the key properties of [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 760.13 g/mol, XLogP of 12.38, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134750267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).