2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H87NO8P+ — CID 134771649

About 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134771649) has the molecular formula C46H87NO8P+ and a molecular weight of 813.17 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134771649
• Molecular Formula: C46H87NO8P+
• Molecular Weight: 813.17 g/mol
• Exact Mass: 812.62
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,44H,6-13,15,17-19,21,23-24,27-43H2,1-5H3/p+1/b16-14+,22-20+,26-25+/t44-/m1/s1
• InChIKey: UTVPIFAQLMVRBR-GEAFRDABSA-O
• XLogP: 12.91
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.17
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134771649) is 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UTVPIFAQLMVRBR-GEAFRDABSA-O. The full InChI is InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,44H,6-13,15,17-19,21,23-24,27-43H2,1-5H3/p+1/b16-14+,22-20+,26-25+/t44-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 813.17 g/mol, XLogP of 12.91, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134771649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).