2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H91NO7P+ — CID 70698784

About 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 70698784) has the molecular formula C48H91NO7P+ and a molecular weight of 825.23 g/mol. Its IUPAC name is 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 70698784
• Molecular Formula: C48H91NO7P+
• Molecular Weight: 825.23 g/mol
• Exact Mass: 824.65
• IUPAC Name: 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3/p+1/b16-14-,19-17-,22-20-,43-40-/t47-/m1/s1
• InChIKey: GCJYMGXKZROELS-DBEGNQDPSA-O
• XLogP: 14.29
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.23
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 70698784) is 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GCJYMGXKZROELS-DBEGNQDPSA-O. The full InChI is InChI=1S/C48H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,40,43,47H,6-13,15,18,21,23-39,41-42,44-46H2,1-5H3/p+1/b16-14-,19-17-,22-20-,43-40-/t47-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 825.23 g/mol, XLogP of 14.29, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 70698784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).