6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate

C50H100N2O6 — CID 168892132

About 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate

6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate (PubChem CID 168892132) has the molecular formula C50H100N2O6 and a molecular weight of 825.36 g/mol. Its IUPAC name is 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate.

Molecular Properties

• Compound Name: 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
• PubChem CID: 168892132
• Molecular Formula: C50H100N2O6
• Molecular Weight: 825.36 g/mol
• Exact Mass: 824.76
• IUPAC Name: 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
• SMILES: CCCCCCCCC(CCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCC)CCCCCCCC)CCOCCOCCN(C)C
• InChI: InChI=1S/C50H100N2O6/c1-7-11-15-17-19-27-35-47(33-25-13-9-3)49(53)57-41-31-23-21-29-37-52(40-44-56-46-45-55-43-39-51(5)6)38-30-22-24-32-42-58-50(54)48(34-26-14-10-4)36-28-20-18-16-12-8-2/h47-48H,7-46H2,1-6H3
• InChIKey: RHYJXSZDQZYXGE-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.36
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	0
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-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate?

The IUPAC name of 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate (CID 168892132) is 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate.

What is the SMILES notation for 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate?

The canonical SMILES for 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate is CCCCCCCCC(CCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(CCCCC)CCCCCCCC)CCOCCOCCN(C)C.

What is the InChIKey of 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate?

The InChIKey is RHYJXSZDQZYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100N2O6/c1-7-11-15-17-19-27-35-47(33-25-13-9-3)49(53)57-41-31-23-21-29-37-52(40-44-56-46-45-55-43-39-51(5)6)38-30-22-24-32-42-58-50(54)48(34-26-14-10-4)36-28-20-18-16-12-8-2/h47-48H,7-46H2,1-6H3.

What are the key properties of 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate?

6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate has a molecular weight of 825.36 g/mol, XLogP of 12.98, 47 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate is sourced from PubChem (CID 168892132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).