2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C57H113NO8P+ — CID 134778151

IUPAC2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C57H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h42,44,55H,6-41,43,45-54H2,1-5H3/p+1/b44-42+/t55-/m1/s1
InChIKeyXDXGRKFMYNVJDD-FZKSYABTSA-O
MW971.50 g/mol
LogP17.65
Rot. Bonds54

About 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134778151) has the molecular formula C57H113NO8P+ and a molecular weight of 971.50 g/mol. Its IUPAC name is 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID134778151
Molecular FormulaC57H113NO8P+
Molecular Weight971.50 g/mol
Exact Mass970.82
IUPAC Name2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C57H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h42,44,55H,6-41,43,45-54H2,1-5H3/p+1/b44-42+/t55-/m1/s1
InChIKeyXDXGRKFMYNVJDD-FZKSYABTSA-O
XLogP17.65
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.50
LogP ≤ 517.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(2S)-2-decanoyloxy-3-[(E)-hexacos-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760153
2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134758104
2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134741590
2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134761337
2-[[(2R)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134727041
2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134737422
2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923108
2-[[(2S)-2-hexadecanoyloxy-3-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134782949
2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923498
2-[[(2R)-2-hexadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 122220156
2-[hydroxy-[3-tetracontanoyloxy-2-[(Z)-tetratriacont-23-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164505828
2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 167714250

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134778151) is 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XDXGRKFMYNVJDD-FZKSYABTSA-O. The full InChI is InChI=1S/C57H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h42,44,55H,6-41,43,45-54H2,1-5H3/p+1/b44-42+/t55-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 971.50 g/mol, XLogP of 17.65, 54 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134778151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).