2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

C48H91N2O6P — CID 165311276

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165311276) has the molecular formula C48H91N2O6P and a molecular weight of 823.24 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• PubChem CID: 165311276
• Molecular Formula: C48H91N2O6P
• Molecular Weight: 823.24 g/mol
• Exact Mass: 822.66
• IUPAC Name: 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C48H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,31,33,39,41,46-47,51H,3-14,16,18-20,23-30,32,34-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b17-15-,22-21-,33-31+,41-39+
• InChIKey: VSFLCLBGJOHRPC-YBILWPJBSA-N
• XLogP: 13.67
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.24
LogP ≤ 5	13.67
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-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate (CID 165311276) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)/C=C/CC/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

The InChIKey is VSFLCLBGJOHRPC-YBILWPJBSA-N. The full InChI is InChI=1S/C48H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-48(52)50-46(45-56-57(53,54)55-44-43-49)47(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,31,33,39,41,46-47,51H,3-14,16,18-20,23-30,32,34-38,40,42-45,49H2,1-2H3,(H,50,52)(H,53,54)/b17-15-,22-21-,33-31+,41-39+.

What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate?

2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 823.24 g/mol, XLogP of 13.67, 44 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-[[(13Z,16Z)-tetracosa-13,16-dienoyl]amino]docosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165311276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).