[(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H94NO8P — CID 134782103

About [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134782103) has the molecular formula C50H94NO8P and a molecular weight of 868.27 g/mol. Its IUPAC name is [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134782103
• Molecular Formula: C50H94NO8P
• Molecular Weight: 868.27 g/mol
• Exact Mass: 867.67
• IUPAC Name: [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,48H,6-8,10,12-14,16,18-20,22-27,29-47H2,1-5H3/b11-9+,17-15+,28-21+/t48-/m0/s1
• InChIKey: YOYSYILHJAYGQE-UGTYZMJSSA-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 [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134782103) is [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YOYSYILHJAYGQE-UGTYZMJSSA-N. The full InChI is InChI=1S/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,28,48H,6-8,10,12-14,16,18-20,22-27,29-47H2,1-5H3/b11-9+,17-15+,28-21+/t48-/m0/s1.

What are the key properties of [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 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 [(2S)-2-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134782103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).