[11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate

C66H117NO5S2Si — CID 171487357

About [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate

[11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate (PubChem CID 171487357) has the molecular formula C66H117NO5S2Si and a molecular weight of 1096.88 g/mol. Its IUPAC name is [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate.

Molecular Properties

• Compound Name: [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate
• PubChem CID: 171487357
• Molecular Formula: C66H117NO5S2Si
• Molecular Weight: 1096.88 g/mol
• Exact Mass: 1095.81
• IUPAC Name: [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)CC(CSCCCCCCC)SCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C66H117NO5S2Si/c1-9-13-17-21-22-30-44-59(43-29-20-16-12-4)65(69)71-53-39-28-32-46-60(67(8)51-37-40-54-72-75(66(5,6)7,62-47-33-25-34-48-62)63-49-35-26-36-50-63)45-31-27-38-52-70-64(68)57-61(74-56-42-24-19-15-11-3)58-73-55-41-23-18-14-10-2/h25-26,33-36,47-50,59-61H,9-24,27-32,37-46,51-58H2,1-8H3
• InChIKey: QAQXPJGREMZCML-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 65.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.88
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate?

The IUPAC name of [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate (CID 171487357) is [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate.

What is the SMILES notation for [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate?

The canonical SMILES for [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)CC(CSCCCCCCC)SCCCCCCC)N(C)CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate?

The InChIKey is QAQXPJGREMZCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H117NO5S2Si/c1-9-13-17-21-22-30-44-59(43-29-20-16-12-4)65(69)71-53-39-28-32-46-60(67(8)51-37-40-54-72-75(66(5,6)7,62-47-33-25-34-48-62)63-49-35-26-36-50-63)45-31-27-38-52-70-64(68)57-61(74-56-42-24-19-15-11-3)58-73-55-41-23-18-14-10-2/h25-26,33-36,47-50,59-61H,9-24,27-32,37-46,51-58H2,1-8H3.

What are the key properties of [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate?

[11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate has a molecular weight of 1096.88 g/mol, XLogP of 18.35, 51 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[3,4-bis(heptylsulfanyl)butanoyloxy]-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]undecyl] 2-hexyldecanoate is sourced from PubChem (CID 171487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).