tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C29H57N7O11 — CID 131709282

About tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 131709282) has the molecular formula C29H57N7O11 and a molecular weight of 679.81 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 131709282
• Molecular Formula: C29H57N7O11
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.41
• IUPAC Name: tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C29H57N7O11/c1-29(2,3)47-28(37)4-10-38-16-22-44-25-19-41-13-7-36(8-14-42-20-26-45-23-17-39-11-5-32-34-30)9-15-43-21-27-46-24-18-40-12-6-33-35-31/h4-27H2,1-3H3
• InChIKey: XBDDYUOODYDYTO-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 210.13 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 131709282) is tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-].

What is the InChIKey of tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is XBDDYUOODYDYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N7O11/c1-29(2,3)47-28(37)4-10-38-16-22-44-25-19-41-13-7-36(8-14-42-20-26-45-23-17-39-11-5-32-34-30)9-15-43-21-27-46-24-18-40-12-6-33-35-31/h4-27H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 679.81 g/mol, XLogP of 2.79, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 131709282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).