[3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C47H90BrN2O13P — CID 172770537

About [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 172770537) has the molecular formula C47H90BrN2O13P and a molecular weight of 1002.12 g/mol. Its IUPAC name is [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 172770537
• Molecular Formula: C47H90BrN2O13P
• Molecular Weight: 1002.12 g/mol
• Exact Mass: 1000.54
• IUPAC Name: [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)COCCOCCOCCNC(=O)CBr)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H90BrN2O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46(53)60-40-43(63-47(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-62-64(55,56)61-34-32-50-45(52)42-59-38-37-58-36-35-57-33-31-49-44(51)39-48/h43H,3-42H2,1-2H3,(H,49,51)(H,50,52)(H,55,56)
• InChIKey: MWVPGDHJLOJSCK-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 194.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 50
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.12
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 172770537) is [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)COCCOCCOCCNC(=O)CBr)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is MWVPGDHJLOJSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90BrN2O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-46(53)60-40-43(63-47(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)41-62-64(55,56)61-34-32-50-45(52)42-59-38-37-58-36-35-57-33-31-49-44(51)39-48/h43H,3-42H2,1-2H3,(H,49,51)(H,50,52)(H,55,56).

What are the key properties of [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1002.12 g/mol, XLogP of 10.21, 50 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 172770537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).