2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H79NO9P+ — CID 134751557

About 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134751557) has the molecular formula C44H79NO9P+ and a molecular weight of 797.09 g/mol. Its IUPAC name is 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134751557
• Molecular Formula: C44H79NO9P+
• Molecular Weight: 797.09 g/mol
• Exact Mass: 796.55
• IUPAC Name: 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CC
• InChI: InChI=1S/C44H78NO9P/c1-6-8-9-10-11-12-13-16-20-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-15-14-17-19-22-25-28-31-34-41(46)7-2/h12-13,15,17-19,24-25,27-28,41-42,46H,6-11,14,16,20-23,26,29-40H2,1-5H3/p+1/b13-12-,18-15-,19-17-,27-24-,28-25-
• InChIKey: NAQIZKKJUBBGIH-WAFHXWQLSA-O
• XLogP: 10.65
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.09
LogP ≤ 5	10.65
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134751557) is 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC(O)CC.

What is the InChIKey of 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NAQIZKKJUBBGIH-WAFHXWQLSA-O. The full InChI is InChI=1S/C44H78NO9P/c1-6-8-9-10-11-12-13-16-20-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-15-14-17-19-22-25-28-31-34-41(46)7-2/h12-13,15,17-19,24-25,27-28,41-42,46H,6-11,14,16,20-23,26,29-40H2,1-5H3/p+1/b13-12-,18-15-,19-17-,27-24-,28-25-.

What are the key properties of 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 797.09 g/mol, XLogP of 10.65, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(Z)-hexadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134751557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).