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

C41H81N2O7P — CID 165228913

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165228913) has the molecular formula C41H81N2O7P and a molecular weight of 745.08 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165228913
• Molecular Formula: C41H81N2O7P
• Molecular Weight: 745.08 g/mol
• Exact Mass: 744.58
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H81N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)39(37-50-51(47,48)49-35-34-42)43-41(46)36-38(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,31,33,38-40,44-45H,3-22,24,26-30,32,34-37,42H2,1-2H3,(H,43,46)(H,47,48)/b25-23+,33-31+
• InChIKey: IKAKDGSXJTXCJH-CZIXKSQASA-N
• XLogP: 10.36
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.08
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate (CID 165228913) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate.

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

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate is CCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCC.

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

The InChIKey is IKAKDGSXJTXCJH-CZIXKSQASA-N. The full InChI is InChI=1S/C41H81N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)39(37-50-51(47,48)49-35-34-42)43-41(46)36-38(44)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,31,33,38-40,44-45H,3-22,24,26-30,32,34-37,42H2,1-2H3,(H,43,46)(H,47,48)/b25-23+,33-31+.

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 745.08 g/mol, XLogP of 10.36, 39 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165228913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).