18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

C36H68N4O10 — CID 123831467

About 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid

18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (PubChem CID 123831467) has the molecular formula C36H68N4O10 and a molecular weight of 716.96 g/mol. Its IUPAC name is 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• PubChem CID: 123831467
• Molecular Formula: C36H68N4O10
• Molecular Weight: 716.96 g/mol
• Exact Mass: 716.49
• IUPAC Name: 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
• SMILES: NC(C=O)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C36H68N4O10/c37-32(29-41)17-15-16-20-38-34(43)30-49-27-26-48-24-22-40-35(44)31-50-28-25-47-23-21-39-33(42)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-36(45)46/h29,32H,1-28,30-31,37H2,(H,38,43)(H,39,42)(H,40,44)(H,45,46)
• InChIKey: CGCXGQMSLMKENA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 204.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid (CID 123831467) is 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is NC(C=O)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

The InChIKey is CGCXGQMSLMKENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N4O10/c37-32(29-41)17-15-16-20-38-34(43)30-49-27-26-48-24-22-40-35(44)31-50-28-25-47-23-21-39-33(42)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-36(45)46/h29,32H,1-28,30-31,37H2,(H,38,43)(H,39,42)(H,40,44)(H,45,46).

What are the key properties of 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid?

18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid has a molecular weight of 716.96 g/mol, XLogP of 3.42, 39 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123831467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).