tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate

C34H66N4O7 — CID 167312669

About tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate

tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate (PubChem CID 167312669) has the molecular formula C34H66N4O7 and a molecular weight of 642.92 g/mol. Its IUPAC name is tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate.

Molecular Properties

• Compound Name: tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
• PubChem CID: 167312669
• Molecular Formula: C34H66N4O7
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.49
• IUPAC Name: tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C34H66N4O7/c1-34(2,3)45-33(40)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-32(39)36-22-24-41-26-28-43-30-31-44-29-27-42-25-23-37-38-35/h4-31H2,1-3H3,(H,36,39)
• InChIKey: GPZKHTFUZZOJNT-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 141.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

The IUPAC name of tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate (CID 167312669) is tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate.

What is the SMILES notation for tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

The canonical SMILES for tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCN=[N+]=[N-].

What is the InChIKey of tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

The InChIKey is GPZKHTFUZZOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N4O7/c1-34(2,3)45-33(40)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-32(39)36-22-24-41-26-28-43-30-31-44-29-27-42-25-23-37-38-35/h4-31H2,1-3H3,(H,36,39).

What are the key properties of tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate?

tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate has a molecular weight of 642.92 g/mol, XLogP of 7.84, 34 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate is sourced from PubChem (CID 167312669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).