[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H92NO8P — CID 134756655

About [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134756655) has the molecular formula C52H92NO8P and a molecular weight of 890.28 g/mol. Its IUPAC name is [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134756655
• Molecular Formula: C52H92NO8P
• Molecular Weight: 890.28 g/mol
• Exact Mass: 889.66
• IUPAC Name: [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29-31,35-38,50H,6-8,10,12-14,16,18-20,22-28,32-34,39-49H2,1-5H3/b11-9+,17-15+,30-21+,31-29+,37-35+,38-36+/t50-/m0/s1
• InChIKey: OVWRYPJKCIKSEM-SPEAQWABSA-N
• XLogP: 13.95
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.28
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134756655) is [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OVWRYPJKCIKSEM-SPEAQWABSA-N. The full InChI is InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29-31,35-38,50H,6-8,10,12-14,16,18-20,22-28,32-34,39-49H2,1-5H3/b11-9+,17-15+,30-21+,31-29+,37-35+,38-36+/t50-/m0/s1.

What are the key properties of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 890.28 g/mol, XLogP of 13.95, 44 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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134756655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).