8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid

C₂₈H₅₄N₄O₄ — CID 151467354

About 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid

8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid (PubChem CID 151467354) has the molecular formula C₂₈H₅₄N₄O₄ and a molecular weight of 510.76 g/mol. Its IUPAC name is 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid.

Molecular Properties

• Compound Name: 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
• PubChem CID: 151467354
• Molecular Formula: C₂₈H₅₄N₄O₄
• Molecular Weight: 510.76 g/mol
• Exact Mass: 510.41
• IUPAC Name: 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
• SMILES: CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCN=[N+]=[N-]
• InChI: InChI=1S/C28H54N4O4/c1-2-3-4-5-6-13-18-26-36-28(35)21-15-10-8-12-17-24-32(25-19-22-30-31-29)23-16-11-7-9-14-20-27(33)34/h2-26H2,1H3,(H,33,34)
• InChIKey: PJSSLKXLUABAMN-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 115.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.76
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?

The IUPAC name of 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid (CID 151467354) is 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid.

What is the SMILES notation for 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?

The canonical SMILES for 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)O)CCCN=[N+]=[N-].

What is the InChIKey of 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?

The InChIKey is PJSSLKXLUABAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N4O4/c1-2-3-4-5-6-13-18-26-36-28(35)21-15-10-8-12-17-24-32(25-19-22-30-31-29)23-16-11-7-9-14-20-27(33)34/h2-26H2,1H3,(H,33,34).

What are the key properties of 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid?

8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid has a molecular weight of 510.76 g/mol, XLogP of 8.05, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid is sourced from PubChem (CID 151467354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151467354 — identifiers, structure, computed properties (public domain)

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