[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

C47H89N2O9P — CID 75250395

About [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 75250395) has the molecular formula C47H89N2O9P and a molecular weight of 857.21 g/mol. Its IUPAC name is [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
• PubChem CID: 75250395
• Molecular Formula: C47H89N2O9P
• Molecular Weight: 857.21 g/mol
• Exact Mass: 856.63
• IUPAC Name: [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCN)OC(=O)CCCCCCCC=CCCCCCCCC
• InChI: InChI=1S/C47H89N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-46(51)55-42-44(43-57-59(53,54)56-41-40-49-45(50)36-32-31-35-39-48)58-47(52)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-43,48H2,1-2H3,(H,49,50)(H,53,54)
• InChIKey: OVCGTEBXOCFVEO-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 163.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.21
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The IUPAC name of [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 75250395) is [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

What is the SMILES notation for [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The canonical SMILES for [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCN)OC(=O)CCCCCCCC=CCCCCCCCC.

What is the InChIKey of [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

The InChIKey is OVCGTEBXOCFVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-46(51)55-42-44(43-57-59(53,54)56-41-40-49-45(50)36-32-31-35-39-48)58-47(52)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-43,48H2,1-2H3,(H,49,50)(H,53,54).

What are the key properties of [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?

[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 857.21 g/mol, XLogP of 12.29, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 75250395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).