2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H93NO8P+ — CID 134725752

About 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134725752) has the molecular formula C49H93NO8P+ and a molecular weight of 855.26 g/mol. Its IUPAC name is 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134725752
• Molecular Formula: C49H93NO8P+
• Molecular Weight: 855.26 g/mol
• Exact Mass: 854.66
• IUPAC Name: 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,27,29,33,35,47H,6-20,22,24-26,28,30-32,34,36-46H2,1-5H3/p+1/b23-21+,29-27+,35-33+/t47-/m1/s1
• InChIKey: CYWLHPNHPMLZPA-YCLOOJHYSA-O
• XLogP: 14.08
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.26
LogP ≤ 5	14.08
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-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134725752) is 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CYWLHPNHPMLZPA-YCLOOJHYSA-O. The full InChI is InChI=1S/C49H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3,4)5)45-55-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,27,29,33,35,47H,6-20,22,24-26,28,30-32,34,36-46H2,1-5H3/p+1/b23-21+,29-27+,35-33+/t47-/m1/s1.

What are the key properties of 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 855.26 g/mol, XLogP of 14.08, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-henicosanoyloxy-3-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).