[(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H94NO8P — CID 134724024

About [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134724024) has the molecular formula C50H94NO8P and a molecular weight of 868.27 g/mol. Its IUPAC name is [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134724024
• Molecular Formula: C50H94NO8P
• Molecular Weight: 868.27 g/mol
• Exact Mass: 867.67
• IUPAC Name: [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h20,22,29,31,35,37,48H,6-19,21,23-28,30,32-34,36,38-47H2,1-5H3/b22-20+,31-29+,37-35+/t48-/m1/s1
• InChIKey: CITLXDAOTFFQPI-UTLXFRRTSA-N
• XLogP: 13.84
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.27
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134724024) is [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is CITLXDAOTFFQPI-UTLXFRRTSA-N. The full InChI is InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h20,22,29,31,35,37,48H,6-19,21,23-28,30,32-34,36,38-47H2,1-5H3/b22-20+,31-29+,37-35+/t48-/m1/s1.

What are the key properties of [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 868.27 g/mol, XLogP of 13.84, 45 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(E)-docos-13-enoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134724024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).