2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate

C44H87N2O6P — CID 165314572

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165314572) has the molecular formula C44H87N2O6P and a molecular weight of 771.16 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165314572
• Molecular Formula: C44H87N2O6P
• Molecular Weight: 771.16 g/mol
• Exact Mass: 770.63
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H87N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,35,37,42-43,47H,3-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b29-27+,37-35+
• InChIKey: WFMLJTNPEHNTKY-GHQHJQBOSA-N
• XLogP: 12.56
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.16
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate (CID 165314572) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate is CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is WFMLJTNPEHNTKY-GHQHJQBOSA-N. The full InChI is InChI=1S/C44H87N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-45)46-44(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,35,37,42-43,47H,3-26,28,30-34,36,38-41,45H2,1-2H3,(H,46,48)(H,49,50)/b29-27+,37-35+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 771.16 g/mol, XLogP of 12.56, 42 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165314572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).