4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

C37H64N4O10 — CID 123854899

About 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 123854899) has the molecular formula C37H64N4O10 and a molecular weight of 724.94 g/mol. Its IUPAC name is 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 123854899
• Molecular Formula: C37H64N4O10
• Molecular Weight: 724.94 g/mol
• Exact Mass: 724.46
• IUPAC Name: 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: CCCCNCCOCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C37H64N4O10/c1-2-3-18-38-20-24-47-27-28-48-26-22-41-36(44)31-50-30-29-49-25-21-40-35(43)13-11-19-39-34(42)12-9-7-5-4-6-8-10-23-51-33-16-14-32(15-17-33)37(45)46/h14-17,38H,2-13,18-31H2,1H3,(H,39,42)(H,40,43)(H,41,44)(H,45,46)
• InChIKey: FQMDTDIKQLHVMJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 182.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.94
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (CID 123854899) is 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is CCCCNCCOCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The InChIKey is FQMDTDIKQLHVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N4O10/c1-2-3-18-38-20-24-47-27-28-48-26-22-41-36(44)31-50-30-29-49-25-21-40-35(43)13-11-19-39-34(42)12-9-7-5-4-6-8-10-23-51-33-16-14-32(15-17-33)37(45)46/h14-17,38H,2-13,18-31H2,1H3,(H,39,42)(H,40,43)(H,41,44)(H,45,46).

What are the key properties of 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 724.94 g/mol, XLogP of 3.47, 36 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 123854899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).