3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide

C16H31I2N5O5 — CID 90446025

About 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide

3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide (PubChem CID 90446025) has the molecular formula C16H31I2N5O5 and a molecular weight of 627.26 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide
• PubChem CID: 90446025
• Molecular Formula: C16H31I2N5O5
• Molecular Weight: 627.26 g/mol
• Exact Mass: 627.04
• IUPAC Name: 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide
• SMILES: [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCCCCN(I)I
• InChI: InChI=1S/C16H31I2N5O5/c17-23(18)7-3-1-2-5-20-16(24)4-8-25-10-12-27-14-15-28-13-11-26-9-6-21-22-19/h1-15H2,(H,20,24)
• InChIKey: GERWRLZFQQPWIU-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.26
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide?

The IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide (CID 90446025) is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide.

What is the SMILES notation for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide?

The canonical SMILES for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide is [N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCCCCN(I)I.

What is the InChIKey of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide?

The InChIKey is GERWRLZFQQPWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31I2N5O5/c17-23(18)7-3-1-2-5-20-16(24)4-8-25-10-12-27-14-15-28-13-11-26-9-6-21-22-19/h1-15H2,(H,20,24).

What are the key properties of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide?

3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide has a molecular weight of 627.26 g/mol, XLogP of 3.04, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-N-[5-(diiodoamino)pentyl]propanamide is sourced from PubChem (CID 90446025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).