[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate

C57H111N3O6 — CID 170367496

About [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate

[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate (PubChem CID 170367496) has the molecular formula C57H111N3O6 and a molecular weight of 934.53 g/mol. Its IUPAC name is [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate.

Molecular Properties

• Compound Name: [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
• PubChem CID: 170367496
• Molecular Formula: C57H111N3O6
• Molecular Weight: 934.53 g/mol
• Exact Mass: 933.85
• IUPAC Name: [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
• SMILES: CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCN(CCO)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCC1
• InChI: InChI=1S/C57H111N3O6/c1-5-9-13-17-20-24-36-52(35-23-16-12-8-4)49-58-55(62)40-27-22-31-45-60(54-38-25-21-26-39-54)46-34-33-44-59(47-48-61)43-32-30-37-53(50-65-56(63)41-28-18-14-10-6-2)51-66-57(64)42-29-19-15-11-7-3/h52-54,61H,5-51H2,1-4H3,(H,58,62)
• InChIKey: BQVJWODIGQDNAI-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.53
LogP ≤ 5	14.30
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-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate?

The IUPAC name of [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate (CID 170367496) is [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate.

What is the SMILES notation for [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate?

The canonical SMILES for [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate is CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCN(CCO)CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCC1.

What is the InChIKey of [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate?

The InChIKey is BQVJWODIGQDNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111N3O6/c1-5-9-13-17-20-24-36-52(35-23-16-12-8-4)49-58-55(62)40-27-22-31-45-60(54-38-25-21-26-39-54)46-34-33-44-59(47-48-61)43-32-30-37-53(50-65-56(63)41-28-18-14-10-6-2)51-66-57(64)42-29-19-15-11-7-3/h52-54,61H,5-51H2,1-4H3,(H,58,62).

What are the key properties of [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate?

[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate has a molecular weight of 934.53 g/mol, XLogP of 14.30, 49 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate is sourced from PubChem (CID 170367496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).