2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C78H129NO8P+ — CID 164503649

About 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164503649) has the molecular formula C78H129NO8P+ and a molecular weight of 1239.86 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164503649
• Molecular Formula: C78H129NO8P+
• Molecular Weight: 1239.86 g/mol
• Exact Mass: 1238.95
• IUPAC Name: 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]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\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC/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/C78H128NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)84-74-76(75-86-88(82,83)85-73-72-79(3,4)5)87-78(81)71-69-67-65-63-61-59-57-55-53-51-49-47-44-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-34,36-37,44,49,51,55,57,61,63,76H,6-7,12-13,18-19,24-25,30-31,35,38-43,45-48,50,52-54,56,58-60,62,64-75H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,37-36-,44-33-,51-49-,57-55-,63-61-
• InChIKey: ZMLZGDXCXPFKNZ-UQSDPMHRSA-O
• XLogP: 22.93
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 62
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1239.86
LogP ≤ 5	22.93
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-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164503649) is 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]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\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC/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-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZMLZGDXCXPFKNZ-UQSDPMHRSA-O. The full InChI is InChI=1S/C78H128NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-60-62-64-66-68-70-77(80)84-74-76(75-86-88(82,83)85-73-72-79(3,4)5)87-78(81)71-69-67-65-63-61-59-57-55-53-51-49-47-44-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-34,36-37,44,49,51,55,57,61,63,76H,6-7,12-13,18-19,24-25,30-31,35,38-43,45-48,50,52-54,56,58-60,62,64-75H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,37-36-,44-33-,51-49-,57-55-,63-61-.

What are the key properties of 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1239.86 g/mol, XLogP of 22.93, 62 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-22,25,28,31,34,37-hexaenoyl]oxy-2-[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164503649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).