18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid

C38H74N4O9 — CID 123545676

About 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid

18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid (PubChem CID 123545676) has the molecular formula C38H74N4O9 and a molecular weight of 731.03 g/mol. Its IUPAC name is 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid
• PubChem CID: 123545676
• Molecular Formula: C38H74N4O9
• Molecular Weight: 731.03 g/mol
• Exact Mass: 730.55
• IUPAC Name: 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid
• SMILES: CCCCNC(=O)COCCOCCNC(=O)COCCOCCNCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C38H74N4O9/c1-2-3-23-41-36(44)33-50-32-30-49-28-26-42-37(45)34-51-31-29-48-27-25-39-22-18-19-24-40-35(43)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-38(46)47/h39H,2-34H2,1H3,(H,40,43)(H,41,44)(H,42,45)(H,46,47)
• InChIKey: WHAGAQDLMNDLFC-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 173.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.03
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid (CID 123545676) is 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid is CCCCNC(=O)COCCOCCNC(=O)COCCOCCNCCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid?

The InChIKey is WHAGAQDLMNDLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N4O9/c1-2-3-23-41-36(44)33-50-32-30-49-28-26-42-37(45)34-51-31-29-48-27-25-39-22-18-19-24-40-35(43)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-38(46)47/h39H,2-34H2,1H3,(H,40,43)(H,41,44)(H,42,45)(H,46,47).

What are the key properties of 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid?

18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid has a molecular weight of 731.03 g/mol, XLogP of 4.90, 41 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123545676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).