2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate

C55H108N2O5 — CID 169317424

About 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate

2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate (PubChem CID 169317424) has the molecular formula C55H108N2O5 and a molecular weight of 877.48 g/mol. Its IUPAC name is 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

• Compound Name: 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
• PubChem CID: 169317424
• Molecular Formula: C55H108N2O5
• Molecular Weight: 877.48 g/mol
• Exact Mass: 876.83
• IUPAC Name: 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
• SMILES: CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C1CCCCCC1
• InChI: InChI=1S/C55H108N2O5/c1-5-9-13-17-19-27-37-51(35-25-15-11-7-3)49-61-54(59)41-31-23-33-43-56(47-48-58)45-46-57(53-39-29-21-22-30-40-53)44-34-24-32-42-55(60)62-50-52(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h51-53,58H,5-50H2,1-4H3
• InChIKey: GXUZCSKAXWJBDZ-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.48
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?

The IUPAC name of 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate (CID 169317424) is 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate.

What is the SMILES notation for 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?

The canonical SMILES for 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCO)CCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C1CCCCCC1.

What is the InChIKey of 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?

The InChIKey is GXUZCSKAXWJBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108N2O5/c1-5-9-13-17-19-27-37-51(35-25-15-11-7-3)49-61-54(59)41-31-23-33-43-56(47-48-58)45-46-57(53-39-29-21-22-30-40-53)44-34-24-32-42-55(60)62-50-52(36-26-16-12-8-4)38-28-20-18-14-10-6-2/h51-53,58H,5-50H2,1-4H3.

What are the key properties of 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate?

2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 877.48 g/mol, XLogP of 15.19, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 169317424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).