2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C58H116N2O6P+ — CID 138119319

About 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138119319) has the molecular formula C58H116N2O6P+ and a molecular weight of 968.55 g/mol. Its IUPAC name is 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138119319
• Molecular Formula: C58H116N2O6P+
• Molecular Weight: 968.55 g/mol
• Exact Mass: 967.86
• IUPAC Name: 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h41,43,49,51,56-57,61H,6-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b43-41+,51-49+
• InChIKey: AKYSHTUIVJDBSC-LDYGHFJOSA-O
• XLogP: 17.60
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.55
LogP ≤ 5	17.60
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-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138119319) is 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is AKYSHTUIVJDBSC-LDYGHFJOSA-O. The full InChI is InChI=1S/C58H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h41,43,49,51,56-57,61H,6-40,42,44-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/p+1/b43-41+,51-49+.

What are the key properties of 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 968.55 g/mol, XLogP of 17.60, 54 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4E,8E)-2-(dotriacontanoylamino)-3-hydroxyhenicosa-4,8-dienoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138119319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).