2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H85NO9P+ — CID 156990580

About 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156990580) has the molecular formula C46H85NO9P+ and a molecular weight of 827.16 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156990580
• Molecular Formula: C46H85NO9P+
• Molecular Weight: 827.16 g/mol
• Exact Mass: 826.60
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C46H84NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-36-43(48)35-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,22,24,28,30,32,35,43-44,48H,6-15,17,19-21,23,25-27,29,31,33-34,36-42H2,1-5H3/p+1/b18-16-,24-22+,30-28+,35-32+/t43?,44-/m1/s1
• InChIKey: WBMCZFATZZIOAF-CGPCSCIDSA-O
• XLogP: 11.66
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.16
LogP ≤ 5	11.66
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-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156990580) is 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WBMCZFATZZIOAF-CGPCSCIDSA-O. The full InChI is InChI=1S/C46H84NO9P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-36-43(48)35-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,22,24,28,30,32,35,43-44,48H,6-15,17,19-21,23,25-27,29,31,33-34,36-42H2,1-5H3/p+1/b18-16-,24-22+,30-28+,35-32+/t43?,44-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 827.16 g/mol, XLogP of 11.66, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156990580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).