2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H97NO7P+ — CID 134731555

IUPAC2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h40,43,47H,6-39,41-42,44-46H2,1-5H3/p+1/b43-40+/t47-/m1/s1
InChIKeyGADWRGZCWDFELP-BEKDWWAVSA-O
MW831.28 g/mol
LogP14.96
Rot. Bonds46

About 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134731555) has the molecular formula C48H97NO7P+ and a molecular weight of 831.28 g/mol. Its IUPAC name is 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134731555
Molecular FormulaC48H97NO7P+
Molecular Weight831.28 g/mol
Exact Mass830.70
IUPAC Name2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h40,43,47H,6-39,41-42,44-46H2,1-5H3/p+1/b43-40+/t47-/m1/s1
InChIKeyGADWRGZCWDFELP-BEKDWWAVSA-O
XLogP14.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 514.96
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-decanoyloxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134751881
2-[hydroxy-[(2R)-2-octadecanoyloxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101237017
2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923993
2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134732786
2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53480784
2-[[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134744321
2-[hydroxy-[(2R)-3-octadec-1-enoxy-2-octadec-9-enoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 123476932
2-[[3-[(Z)-hexadec-1-enoxy]-2-[(E)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11764092
2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134772265
2-[hydroxy-[3-[(1Z,9Z)-octadeca-1,9-dienoxy]-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 23267166
2-[[2-hexadecanoyloxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 53480736
2-[hydroxy-[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53480814

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134731555) is 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GADWRGZCWDFELP-BEKDWWAVSA-O. The full InChI is InChI=1S/C48H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h40,43,47H,6-39,41-42,44-46H2,1-5H3/p+1/b43-40+/t47-/m1/s1.
What are the key properties of 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 831.28 g/mol, XLogP of 14.96, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[(E)-hexadec-1-enoxy]-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134731555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).