[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate

C56H106N2O9 — CID 169317390

About [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate

[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate (PubChem CID 169317390) has the molecular formula C56H106N2O9 and a molecular weight of 951.47 g/mol. Its IUPAC name is [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate.

Molecular Properties

• Compound Name: [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
• PubChem CID: 169317390
• Molecular Formula: C56H106N2O9
• Molecular Weight: 951.47 g/mol
• Exact Mass: 950.79
• IUPAC Name: [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
• SMILES: CCCCCCCC(=O)OCC(CCCCN(CCO)CCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCC1)COC(=O)CCCCCCC
• InChI: InChI=1S/C56H106N2O9/c1-5-9-13-17-24-36-53(60)64-46-50(47-65-54(61)37-25-18-14-10-6-2)32-28-30-40-57(44-45-59)42-43-58(52-34-22-21-23-35-52)41-31-29-33-51(48-66-55(62)38-26-19-15-11-7-3)49-67-56(63)39-27-20-16-12-8-4/h50-52,59H,5-49H2,1-4H3
• InChIKey: DAESTOJDVBEMSJ-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.47
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate?

The IUPAC name of [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate (CID 169317390) is [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate.

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

The canonical SMILES for [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate is CCCCCCCC(=O)OCC(CCCCN(CCO)CCN(CCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)C1CCCCC1)COC(=O)CCCCCCC.

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

The InChIKey is DAESTOJDVBEMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H106N2O9/c1-5-9-13-17-24-36-53(60)64-46-50(47-65-54(61)37-25-18-14-10-6-2)32-28-30-40-57(44-45-59)42-43-58(52-34-22-21-23-35-52)41-31-29-33-51(48-66-55(62)38-26-19-15-11-7-3)49-67-56(63)39-27-20-16-12-8-4/h50-52,59H,5-49H2,1-4H3.

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

[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate has a molecular weight of 951.47 g/mol, XLogP of 13.10, 48 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate is sourced from PubChem (CID 169317390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).