2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C48H87NO8P+ — CID 134765939

About 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134765939) has the molecular formula C48H87NO8P+ and a molecular weight of 837.20 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134765939
• Molecular Formula: C48H87NO8P+
• Molecular Weight: 837.20 g/mol
• Exact Mass: 836.62
• IUPAC Name: 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC
• InChI: InChI=1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3/p+1/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+
• InChIKey: SBFFLGNGOBXBJT-ULIYVOJGSA-O
• XLogP: 12.46
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.20
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	2
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134765939) is 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC.

What is the InChIKey of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SBFFLGNGOBXBJT-ULIYVOJGSA-O. The full InChI is InChI=1S/C48H86NO8P/c1-6-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-39-46(50)7-2/h16-17,21-22,24-25,30-31,33-34,36,39,46-47,50H,6-15,18-20,23,26-29,32,35,37-38,40-45H2,1-5H3/p+1/b17-16-,24-21-,25-22-,33-30-,34-31-,39-36+.

What are the key properties of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 837.20 g/mol, XLogP of 12.46, 41 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z,16Z,18E)-20-hydroxydocosa-4,7,10,13,16,18-hexaenoyl]oxy-3-octadecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134765939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).