2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H91NO8P+ — CID 138121373

About 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138121373) has the molecular formula C50H91NO8P+ and a molecular weight of 865.25 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138121373
• Molecular Formula: C50H91NO8P+
• Molecular Weight: 865.25 g/mol
• Exact Mass: 864.65
• IUPAC Name: 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,33,35,39,41,48H,6-8,10,12-14,16,18-20,22-27,29-32,34,36-38,40,42-47H2,1-5H3/p+1/b11-9-,17-15-,28-21-,35-33-,41-39-
• InChIKey: ARMIUGYBBCBHBD-PJAKXUPYSA-O
• XLogP: 14.02
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.25
LogP ≤ 5	14.02
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-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138121373) is 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ARMIUGYBBCBHBD-PJAKXUPYSA-O. The full InChI is InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,33,35,39,41,48H,6-8,10,12-14,16,18-20,22-27,29-32,34,36-38,40,42-47H2,1-5H3/p+1/b11-9-,17-15-,28-21-,35-33-,41-39-.

What are the key properties of 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 865.25 g/mol, XLogP of 14.02, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138121373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).