2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C28H51NO7P+ — CID 124519215

About 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 124519215) has the molecular formula C28H51NO7P+ and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 124519215
• Molecular Formula: C28H51NO7P+
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.34
• IUPAC Name: 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+/t27-/m1/s1
• InChIKey: LAXQYRRMGGEGOH-ZWIVXADESA-O
• XLogP: 5.88
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 124519215) is 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LAXQYRRMGGEGOH-ZWIVXADESA-O. The full InChI is InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/p+1/b10-9+,13-12+,16-15+,19-18+/t27-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 544.69 g/mol, XLogP of 5.88, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-hydroxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 124519215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).