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

C50H99N2O7P — CID 165224942

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165224942) has the molecular formula C50H99N2O7P and a molecular weight of 871.32 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165224942
• Molecular Formula: C50H99N2O7P
• Molecular Weight: 871.32 g/mol
• Exact Mass: 870.72
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H99N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)45-50(55)52-48(46-59-60(56,57)58-44-43-51)49(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34,40,42,47-49,53-54H,3-31,33,35-39,41,43-46,51H2,1-2H3,(H,52,55)(H,56,57)/b34-32+,42-40+
• InChIKey: HUFBKACDCIYICM-KBYGSKCXSA-N
• XLogP: 13.87
• TPSA: 151.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.32
LogP ≤ 5	13.87
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-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate (CID 165224942) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate.

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

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate is CCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is HUFBKACDCIYICM-KBYGSKCXSA-N. The full InChI is InChI=1S/C50H99N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)45-50(55)52-48(46-59-60(56,57)58-44-43-51)49(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34,40,42,47-49,53-54H,3-31,33,35-39,41,43-46,51H2,1-2H3,(H,52,55)(H,56,57)/b34-32+,42-40+.

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

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 871.32 g/mol, XLogP of 13.87, 48 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-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).