2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H81NO10P+ — CID 10123646

About 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10123646) has the molecular formula C48H81NO10P+ and a molecular weight of 863.15 g/mol. Its IUPAC name is 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 10123646
• Molecular Formula: C48H81NO10P+
• Molecular Weight: 863.15 g/mol
• Exact Mass: 862.56
• IUPAC Name: 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C48H80NO10P/c1-6-8-28-34-44(50)36-30-24-20-16-12-10-14-18-22-26-32-38-47(52)56-42-46(43-58-60(54,55)57-41-40-49(3,4)5)59-48(53)39-33-27-23-19-15-11-13-17-21-25-31-37-45(51)35-29-9-7-2/h10-13,18-25,30-31,36-37,44-46,50-51H,6-9,14-17,26-29,32-35,38-43H2,1-5H3/p+1/b12-10-,13-11-,22-18-,23-19-,24-20-,25-21-,36-30+,37-31+/t44-,45-,46?/m0/s1
• InChIKey: MCLXLBHVFLIKFZ-VBALBXRSSA-O
• XLogP: 10.51
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.15
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10123646) is 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MCLXLBHVFLIKFZ-VBALBXRSSA-O. The full InChI is InChI=1S/C48H80NO10P/c1-6-8-28-34-44(50)36-30-24-20-16-12-10-14-18-22-26-32-38-47(52)56-42-46(43-58-60(54,55)57-41-40-49(3,4)5)59-48(53)39-33-27-23-19-15-11-13-17-21-25-31-37-45(51)35-29-9-7-2/h10-13,18-25,30-31,36-37,44-46,50-51H,6-9,14-17,26-29,32-35,38-43H2,1-5H3/p+1/b12-10-,13-11-,22-18-,23-19-,24-20-,25-21-,36-30+,37-31+/t44-,45-,46?/m0/s1.

What are the key properties of 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 863.15 g/mol, XLogP of 10.51, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-bis[[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10123646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).