2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H81NO9P+ — CID 156994633

About 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156994633) has the molecular formula C48H81NO9P+ and a molecular weight of 847.15 g/mol. Its IUPAC name is 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156994633
• Molecular Formula: C48H81NO9P+
• Molecular Weight: 847.15 g/mol
• Exact Mass: 846.56
• IUPAC Name: 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC
• InChI: InChI=1S/C48H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-30-34-38-45(50)37-33-29-26-13-11-9-7-2/h8,10,14-15,17-18,20-21,23-24,26,29,33,37,46H,6-7,9,11-13,16,19,22,25,27-28,30-32,34-36,38-44H2,1-5H3/p+1/b10-8-,15-14-,18-17-,21-20-,24-23-,29-26-,37-33+/t46-/m1/s1
• InChIKey: KZJDFJUKNHDTFB-WDPRTKFTSA-O
• XLogP: 11.98
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.15
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156994633) is 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C=C\CCCCC.

What is the InChIKey of 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KZJDFJUKNHDTFB-WDPRTKFTSA-O. The full InChI is InChI=1S/C48H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-30-34-38-45(50)37-33-29-26-13-11-9-7-2/h8,10,14-15,17-18,20-21,23-24,26,29,33,37,46H,6-7,9,11-13,16,19,22,25,27-28,30-32,34-36,38-44H2,1-5H3/p+1/b10-8-,15-14-,18-17-,21-20-,24-23-,29-26-,37-33+/t46-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 847.15 g/mol, XLogP of 11.98, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156994633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).