2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H79NO9P+ — CID 156991617

About 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 156991617) has the molecular formula C46H79NO9P+ and a molecular weight of 821.11 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156991617
• Molecular Formula: C46H79NO9P+
• Molecular Weight: 821.11 g/mol
• Exact Mass: 820.55
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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/C46H78NO9P/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/h8,10,14,16,20-22,24-25,27-28,30,32,35,43-44,48H,6-7,9,11-13,15,17-19,23,26,29,31,33-34,36-42H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-22+,27-25-,30-28+,35-32+/t43?,44-/m1/s1
• InChIKey: YQZCSNVCQMXBSK-SHJVKTAKSA-O
• XLogP: 10.99
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.11
LogP ≤ 5	10.99
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 156991617) is 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is YQZCSNVCQMXBSK-SHJVKTAKSA-O. The full InChI is InChI=1S/C46H78NO9P/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/h8,10,14,16,20-22,24-25,27-28,30,32,35,43-44,48H,6-7,9,11-13,15,17-19,23,26,29,31,33-34,36-42H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-22+,27-25-,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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 821.11 g/mol, XLogP of 10.99, 37 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156991617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).