[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H93N2O6P — CID 138215469

About [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138215469) has the molecular formula C49H93N2O6P and a molecular weight of 837.26 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138215469
• Molecular Formula: C49H93N2O6P
• Molecular Weight: 837.26 g/mol
• Exact Mass: 836.68
• IUPAC Name: [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C49H93N2O6P/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/h8,10,14,16,32,34,40,42,47-48,52H,6-7,9,11-13,15,17-31,33,35-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b10-8-,16-14-,34-32+,42-40+
• InChIKey: MXDIXUMMOXXULK-RQVFDJJWSA-N
• XLogP: 13.01
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.26
LogP ≤ 5	13.01
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 [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138215469) is [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MXDIXUMMOXXULK-RQVFDJJWSA-N. The full InChI is InChI=1S/C49H93N2O6P/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/h8,10,14,16,32,34,40,42,47-48,52H,6-7,9,11-13,15,17-31,33,35-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b10-8-,16-14-,34-32+,42-40+.

What are the key properties of [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 837.26 g/mol, XLogP of 13.01, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138215469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).