2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H83NO9P+ — CID 156994239

About 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156994239) has the molecular formula C50H83NO9P+ and a molecular weight of 873.19 g/mol. Its IUPAC name is 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156994239
• Molecular Formula: C50H83NO9P+
• Molecular Weight: 873.19 g/mol
• Exact Mass: 872.58
• IUPAC Name: 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H82NO9P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-39-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-38-35-32-29-26-23-21-20-22-25-28-31-34-37-40-47(52)7-2/h11-12,14-15,17-18,21-25,27,29,31-32,34,37,40,47-48,52H,6-10,13,16,19-20,26,28,30,33,35-36,38-39,41-46H2,1-5H3/p+1/b12-11-,15-14-,18-17-,23-21-,25-22-,27-24-,32-29-,34-31-,40-37+/t47-,48+/m0/s1
• InChIKey: NNNWSANTOBPUCG-MCTDHKCGSA-O
• XLogP: 12.10
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.19
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	2
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': '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-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156994239) is 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NNNWSANTOBPUCG-MCTDHKCGSA-O. The full InChI is InChI=1S/C50H82NO9P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-39-42-50(54)60-48(46-59-61(55,56)58-44-43-51(3,4)5)45-57-49(53)41-38-35-32-29-26-23-21-20-22-25-28-31-34-37-40-47(52)7-2/h11-12,14-15,17-18,21-25,27,29,31-32,34,37,40,47-48,52H,6-10,13,16,19-20,26,28,30,33,35-36,38-39,41-46H2,1-5H3/p+1/b12-11-,15-14-,18-17-,23-21-,25-22-,27-24-,32-29-,34-31-,40-37+/t47-,48+/m0/s1.

What are the key properties of 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 873.19 g/mol, XLogP of 12.10, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156994239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).