[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

C56H109N3O6 — CID 170367621

About [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (PubChem CID 170367621) has the molecular formula C56H109N3O6 and a molecular weight of 920.50 g/mol. Its IUPAC name is [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.

Molecular Properties

• Compound Name: [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
• PubChem CID: 170367621
• Molecular Formula: C56H109N3O6
• Molecular Weight: 920.50 g/mol
• Exact Mass: 919.83
• IUPAC Name: [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
• SMILES: CCCCCCCCC(CCCCCC)CNC(=O)CCCCN(CCO)CCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCCCC1
• InChI: InChI=1S/C56H109N3O6/c1-5-9-13-17-21-25-35-51(34-24-16-12-8-4)48-57-54(61)39-31-32-42-58(46-47-60)44-45-59(53-37-26-22-18-23-27-38-53)43-33-30-36-52(49-64-55(62)40-28-19-14-10-6-2)50-65-56(63)41-29-20-15-11-7-3/h51-53,60H,5-50H2,1-4H3,(H,57,61)
• InChIKey: LISXCKGUBAJNJM-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.50
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?

The IUPAC name of [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (CID 170367621) is [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.

What is the SMILES notation for [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?

The canonical SMILES for [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is CCCCCCCCC(CCCCCC)CNC(=O)CCCCN(CCO)CCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCCCC1.

What is the InChIKey of [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?

The InChIKey is LISXCKGUBAJNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H109N3O6/c1-5-9-13-17-21-25-35-51(34-24-16-12-8-4)48-57-54(61)39-31-32-42-58(46-47-60)44-45-59(53-37-26-22-18-23-27-38-53)43-33-30-36-52(49-64-55(62)40-28-19-14-10-6-2)50-65-56(63)41-29-20-15-11-7-3/h51-53,60H,5-50H2,1-4H3,(H,57,61).

What are the key properties of [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate?

[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate has a molecular weight of 920.50 g/mol, XLogP of 13.91, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is sourced from PubChem (CID 170367621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).