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

C54H104NO8P — CID 134759053

IUPAC[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h31-32,38,40,52H,6-30,33-37,39,41-51H2,1-5H3/b32-31+,40-38+/t52-/m0/s1
InChIKeyPRCJCZNKNCVTSK-JGBDWSOQSA-N
MW926.40 g/mol
LogP15.63
Rot. Bonds50

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

[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134759053) has the molecular formula C54H104NO8P and a molecular weight of 926.40 g/mol. Its IUPAC name is [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134759053
Molecular FormulaC54H104NO8P
Molecular Weight926.40 g/mol
Exact Mass925.75
IUPAC Name[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h31-32,38,40,52H,6-30,33-37,39,41-51H2,1-5H3/b32-31+,40-38+/t52-/m0/s1
InChIKeyPRCJCZNKNCVTSK-JGBDWSOQSA-N
XLogP15.63
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.40
LogP ≤ 515.63
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 [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(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-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737157
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134728284
[(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-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737659
[(2R)-2-[(E)-icos-11-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134723527
[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763389
[(2S)-3-[(E)-docos-13-enoyl]oxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742161
[(2R)-2-docosanoyloxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479527
[(2R)-2,3-bis[[(E)-tetracos-15-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763481
[(2R)-3-[(E)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763723
[(2R)-2-docosanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922571

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134759053) is [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PRCJCZNKNCVTSK-JGBDWSOQSA-N. The full InChI is InChI=1S/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h31-32,38,40,52H,6-30,33-37,39,41-51H2,1-5H3/b32-31+,40-38+/t52-/m0/s1.
What are the key properties of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 926.40 g/mol, XLogP of 15.63, 50 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134759053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).