[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C78H138NO8P — CID 164509769

About [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164509769) has the molecular formula C78H138NO8P and a molecular weight of 1248.93 g/mol. Its IUPAC name is [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164509769
• Molecular Formula: C78H138NO8P
• Molecular Weight: 1248.93 g/mol
• Exact Mass: 1248.02
• IUPAC Name: [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C78H138NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)84-74-76(75-86-88(82,83)85-73-72-79(3,4)5)87-78(81)71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,33,35,76H,6-7,12-13,18-19,24-25,30-32,34,36-75H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,35-33-
• InChIKey: ZYJZZONZLIGWEL-VEJLKNSKSA-N
• XLogP: 23.42
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 67
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.93
LogP ≤ 5	23.42
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 [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164509769) is [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZYJZZONZLIGWEL-VEJLKNSKSA-N. The full InChI is InChI=1S/C78H138NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)84-74-76(75-86-88(82,83)85-73-72-79(3,4)5)87-78(81)71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,33,35,76H,6-7,12-13,18-19,24-25,30-32,34,36-75H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,35-33-.

What are the key properties of [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1248.93 g/mol, XLogP of 23.42, 67 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxy-3-[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164509769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).