2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate

C53H106N2O5 — CID 168858081

About 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate

2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate (PubChem CID 168858081) has the molecular formula C53H106N2O5 and a molecular weight of 851.44 g/mol. Its IUPAC name is 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate.

Molecular Properties

• Compound Name: 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
• PubChem CID: 168858081
• Molecular Formula: C53H106N2O5
• Molecular Weight: 851.44 g/mol
• Exact Mass: 850.81
• IUPAC Name: 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
• SMILES: CCCCCCCCCCCCOCC(CN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCCC1)OCCCCCC
• InChI: InChI=1S/C53H106N2O5/c1-5-9-13-17-19-20-21-22-24-33-45-58-49-52(59-46-34-16-12-8-4)47-54(41-42-55(43-44-56)51-37-29-25-30-38-51)40-32-26-31-39-53(57)60-48-50(35-27-15-11-7-3)36-28-23-18-14-10-6-2/h50-52,56H,5-49H2,1-4H3
• InChIKey: HQYQMPCJYRTQIK-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.44
LogP ≤ 5	14.26
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-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate?

The IUPAC name of 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate (CID 168858081) is 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate.

What is the SMILES notation for 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate?

The canonical SMILES for 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate is CCCCCCCCCCCCOCC(CN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCCC1)OCCCCCC.

What is the InChIKey of 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate?

The InChIKey is HQYQMPCJYRTQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H106N2O5/c1-5-9-13-17-19-20-21-22-24-33-45-58-49-52(59-46-34-16-12-8-4)47-54(41-42-55(43-44-56)51-37-29-25-30-38-51)40-32-26-31-39-53(57)60-48-50(35-27-15-11-7-3)36-28-23-18-14-10-6-2/h50-52,56H,5-49H2,1-4H3.

What are the key properties of 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate?

2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate has a molecular weight of 851.44 g/mol, XLogP of 14.26, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate is sourced from PubChem (CID 168858081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).