2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H91NO7P+ — CID 134773780

About 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134773780) has the molecular formula C50H91NO7P+ and a molecular weight of 849.25 g/mol. Its IUPAC name is 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134773780
• Molecular Formula: C50H91NO7P+
• Molecular Weight: 849.25 g/mol
• Exact Mass: 848.65
• IUPAC Name: 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,31,33,42,45,49H,6-7,9,11-13,15,17-19,21,23-25,28-30,32,34-41,43-44,46-48H2,1-5H3/p+1/b10-8+,16-14+,22-20+,27-26+,33-31+,45-42+/t49-/m1/s1
• InChIKey: VOOHSKMBEBQBCW-PBNQSHRTSA-O
• XLogP: 14.62
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.25
LogP ≤ 5	14.62
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-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134773780) is 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is VOOHSKMBEBQBCW-PBNQSHRTSA-O. The full InChI is InChI=1S/C50H90NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,31,33,42,45,49H,6-7,9,11-13,15,17-19,21,23-25,28-30,32,34-41,43-44,46-48H2,1-5H3/p+1/b10-8+,16-14+,22-20+,27-26+,33-31+,45-42+/t49-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 849.25 g/mol, XLogP of 14.62, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(E)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134773780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).