[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H112NO8P — CID 134737157

IUPAC[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C58H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59(3,4)5)54-64-57(60)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,56H,6-34,36,38-42,44,46-55H2,1-5H3/b37-35+,45-43+/t56-/m1/s1
InChIKeyHZMMQXNZRRCBEN-RJIYCPBVSA-N
MW982.51 g/mol
LogP17.19
Rot. Bonds54

About [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134737157) has the molecular formula C58H112NO8P and a molecular weight of 982.51 g/mol. Its IUPAC name is [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134737157
Molecular FormulaC58H112NO8P
Molecular Weight982.51 g/mol
Exact Mass981.81
IUPAC Name[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C58H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59(3,4)5)54-64-57(60)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,56H,6-34,36,38-42,44,46-55H2,1-5H3/b37-35+,45-43+/t56-/m1/s1
InChIKeyHZMMQXNZRRCBEN-RJIYCPBVSA-N
XLogP17.19
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.51
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134759053
[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134765099
[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[(E)-hexacos-5-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134754584
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134728284
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737659
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134723527
[2-[(Z)-docos-13-enoyl]oxy-3-pentacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138283706
[(2R)-3-[(E)-docos-13-enoyl]oxy-2-hexacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134770876
[(2R)-3-octadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134717803
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172813901
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757527
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138222264

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134737157) is [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HZMMQXNZRRCBEN-RJIYCPBVSA-N. The full InChI is InChI=1S/C58H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-51-58(61)67-56(55-66-68(62,63)65-53-52-59(3,4)5)54-64-57(60)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,56H,6-34,36,38-42,44,46-55H2,1-5H3/b37-35+,45-43+/t56-/m1/s1.
What are the key properties of [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 982.51 g/mol, XLogP of 17.19, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134737157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).