[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H84NO8P — CID 134764338

About [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134764338) has the molecular formula C46H84NO8P and a molecular weight of 810.15 g/mol. Its IUPAC name is [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134764338
• Molecular Formula: C46H84NO8P
• Molecular Weight: 810.15 g/mol
• Exact Mass: 809.59
• IUPAC Name: [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h20-21,23-24,26-27,31,33,44H,6-19,22,25,28-30,32,34-43H2,1-5H3/b21-20+,24-23+,27-26+,33-31+/t44-/m1/s1
• InChIKey: RMOIQWNPUHLBDC-MHNQJJFXSA-N
• XLogP: 12.06
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.15
LogP ≤ 5	12.06
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)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134764338) is [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RMOIQWNPUHLBDC-MHNQJJFXSA-N. The full InChI is InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h20-21,23-24,26-27,31,33,44H,6-19,22,25,28-30,32,34-43H2,1-5H3/b21-20+,24-23+,27-26+,33-31+/t44-/m1/s1.

What are the key properties of [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 810.15 g/mol, XLogP of 12.06, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134764338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).