2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium

C59H118N2O6P+ — CID 138222426

About 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138222426) has the molecular formula C59H118N2O6P+ and a molecular weight of 982.57 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138222426
• Molecular Formula: C59H118N2O6P+
• Molecular Weight: 982.57 g/mol
• Exact Mass: 981.87
• IUPAC Name: 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H117N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5)58(62)52-50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,30-31,57-58,62H,6-25,27,29,32-56H2,1-5H3,(H-,60,63,64,65)/p+1/b28-26-,31-30-
• InChIKey: NTFJGWPZVVLRSX-YRRDVWHISA-O
• XLogP: 17.99
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.57
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138222426) is 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is NTFJGWPZVVLRSX-YRRDVWHISA-O. The full InChI is InChI=1S/C59H117N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5)58(62)52-50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,30-31,57-58,62H,6-25,27,29,32-56H2,1-5H3,(H-,60,63,64,65)/p+1/b28-26-,31-30-.

What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 982.57 g/mol, XLogP of 17.99, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]hexacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138222426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).