2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H87NO8P+ — CID 134719277

About 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134719277) has the molecular formula C46H87NO8P+ and a molecular weight of 813.17 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134719277
• Molecular Formula: C46H87NO8P+
• Molecular Weight: 813.17 g/mol
• Exact Mass: 812.62
• IUPAC Name: 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,32,34,36,38,44H,6-15,17,19-31,33,35,37,39-43H2,1-5H3/p+1/b18-16+,34-32+,38-36+/t44-/m1/s1
• InChIKey: ARQCKHOLZWPCGD-UNPLUVAZSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134719277) is 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ARQCKHOLZWPCGD-UNPLUVAZSA-O. The full InChI is InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,32,34,36,38,44H,6-15,17,19-31,33,35,37,39-43H2,1-5H3/p+1/b18-16+,34-32+,38-36+/t44-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]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)-2-[(E)-icos-13-enoyl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134719277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).