[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

C57H110N2O7 — CID 169317589

About [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate

[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (PubChem CID 169317589) has the molecular formula C57H110N2O7 and a molecular weight of 935.51 g/mol. Its IUPAC name is [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.

Molecular Properties

• Compound Name: [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
• PubChem CID: 169317589
• Molecular Formula: C57H110N2O7
• Molecular Weight: 935.51 g/mol
• Exact Mass: 934.83
• IUPAC Name: [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCCCC1
• InChI: InChI=1S/C57H110N2O7/c1-5-9-13-17-21-26-36-52(35-25-16-12-8-4)49-64-55(61)42-31-24-33-43-58(47-48-60)45-46-59(54-38-27-22-18-23-28-39-54)44-34-32-37-53(50-65-56(62)40-29-19-14-10-6-2)51-66-57(63)41-30-20-15-11-7-3/h52-54,60H,5-51H2,1-4H3
• InChIKey: FEDYNHYAIINFLU-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.51
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate (CID 169317589) is [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate.

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

The canonical SMILES for [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCCCC1.

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

The InChIKey is FEDYNHYAIINFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110N2O7/c1-5-9-13-17-21-26-36-52(35-25-16-12-8-4)49-64-55(61)42-31-24-33-43-58(47-48-60)45-46-59(54-38-27-22-18-23-28-39-54)44-34-32-37-53(50-65-56(62)40-29-19-14-10-6-2)51-66-57(63)41-30-20-15-11-7-3/h52-54,60H,5-51H2,1-4H3.

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

[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate has a molecular weight of 935.51 g/mol, XLogP of 14.73, 47 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate is sourced from PubChem (CID 169317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).