[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C54H100NO8P — CID 134760195

About [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134760195) has the molecular formula C54H100NO8P and a molecular weight of 922.37 g/mol. Its IUPAC name is [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134760195
• Molecular Formula: C54H100NO8P
• Molecular Weight: 922.37 g/mol
• Exact Mass: 921.72
• IUPAC Name: [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C54H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h31-33,35,38-41,52H,6-30,34,36-37,42-51H2,1-5H3/b32-31+,35-33+,40-38+,41-39+/t52-/m0/s1
• InChIKey: QBQLGEIMICXUGH-SMLWOTAWSA-N
• XLogP: 15.18
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.37
LogP ≤ 5	15.18
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 [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134760195) is [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QBQLGEIMICXUGH-SMLWOTAWSA-N. The full InChI is InChI=1S/C54H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h31-33,35,38-41,52H,6-30,34,36-37,42-51H2,1-5H3/b32-31+,35-33+,40-38+,41-39+/t52-/m0/s1.

What are the key properties of [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 922.37 g/mol, XLogP of 15.18, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-[(5E,8E)-icosa-5,8-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134760195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).