2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C80H135NO8P+ — CID 164506060

About 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506060) has the molecular formula C80H135NO8P+ and a molecular weight of 1269.93 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506060
• Molecular Formula: C80H135NO8P+
• Molecular Weight: 1269.93 g/mol
• Exact Mass: 1268.99
• IUPAC Name: 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C80H134NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-79(82)86-76-78(77-88-90(84,85)87-75-74-81(3,4)5)89-80(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-39,42,45,49,51,78H,6-7,12-13,18-19,24-25,30-31,36-37,40-41,43-44,46-48,50,52-77H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,39-38-,45-42-,51-49-
• InChIKey: ZRGCIGGGKCSTQD-HVUNLHPOSA-O
• XLogP: 23.94
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 65
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1269.93
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164506060) is 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/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-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZRGCIGGGKCSTQD-HVUNLHPOSA-O. The full InChI is InChI=1S/C80H134NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-79(82)86-76-78(77-88-90(84,85)87-75-74-81(3,4)5)89-80(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-39,42,45,49,51,78H,6-7,12-13,18-19,24-25,30-31,36-37,40-41,43-44,46-48,50,52-77H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,39-38-,45-42-,51-49-.

What are the key properties of 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1269.93 g/mol, XLogP of 23.94, 65 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).