6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate

C53H108N2O4Si — CID 170743396

About 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate

6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate (PubChem CID 170743396) has the molecular formula C53H108N2O4Si and a molecular weight of 865.54 g/mol. Its IUPAC name is 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate
• PubChem CID: 170743396
• Molecular Formula: C53H108N2O4Si
• Molecular Weight: 865.54 g/mol
• Exact Mass: 864.81
• IUPAC Name: 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate
• SMILES: CCCCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCC1CCCN1C
• InChI: InChI=1S/C53H108N2O4Si/c1-8-12-16-20-23-30-39-50(38-29-19-15-11-4)53(56)58-48-35-27-24-32-44-55(46-42-51-40-37-43-54(51)5)45-33-25-28-36-49-60(6,7)59-52(41-31-22-18-14-10-3)57-47-34-26-21-17-13-9-2/h50-52H,8-49H2,1-7H3
• InChIKey: SQOSOGLBDLFZOX-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.54
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate?

The IUPAC name of 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate (CID 170743396) is 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate.

What is the SMILES notation for 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate?

The canonical SMILES for 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCOC(CCCCCCC)O[Si](C)(C)CCCCCCN(CCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CCC1CCCN1C.

What is the InChIKey of 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate?

The InChIKey is SQOSOGLBDLFZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H108N2O4Si/c1-8-12-16-20-23-30-39-50(38-29-19-15-11-4)53(56)58-48-35-27-24-32-44-55(46-42-51-40-37-43-54(51)5)45-33-25-28-36-49-60(6,7)59-52(41-31-22-18-14-10-3)57-47-34-26-21-17-13-9-2/h50-52H,8-49H2,1-7H3.

What are the key properties of 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate?

6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 865.54 g/mol, XLogP of 16.06, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[dimethyl(1-octoxyoctoxy)silyl]hexyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 170743396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).