[(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H95N2O6P — CID 134736401

About [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134736401) has the molecular formula C49H95N2O6P and a molecular weight of 839.28 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134736401
• Molecular Formula: C49H95N2O6P
• Molecular Weight: 839.28 g/mol
• Exact Mass: 838.69
• IUPAC Name: [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C49H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,32,34,40,42,47-48,52H,6-19,21,23-31,33,35-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b22-20+,34-32+,42-40+/t47-,48+/m0/s1
• InChIKey: HSDZRKZFGHIPOI-PIAVLUOESA-N
• XLogP: 13.23
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.28
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134736401) is [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HSDZRKZFGHIPOI-PIAVLUOESA-N. The full InChI is InChI=1S/C49H95N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,32,34,40,42,47-48,52H,6-19,21,23-31,33,35-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b22-20+,34-32+,42-40+/t47-,48+/m0/s1.

What are the key properties of [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 839.28 g/mol, XLogP of 13.23, 44 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134736401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).