[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate

C59H103NO5S2Si — CID 171487304

About [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate

[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate (PubChem CID 171487304) has the molecular formula C59H103NO5S2Si and a molecular weight of 998.69 g/mol. Its IUPAC name is [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate.

Molecular Properties

• Compound Name: [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate
• PubChem CID: 171487304
• Molecular Formula: C59H103NO5S2Si
• Molecular Weight: 998.69 g/mol
• Exact Mass: 997.70
• IUPAC Name: [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)C(SCCCCC)SCCCCC)NCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C59H103NO5S2Si/c1-8-12-16-18-19-25-39-52(38-24-17-13-9-2)56(61)63-47-33-22-26-40-53(41-27-23-34-48-64-57(62)58(66-50-36-14-10-3)67-51-37-15-11-4)60-46-32-35-49-65-68(59(5,6)7,54-42-28-20-29-43-54)55-44-30-21-31-45-55/h20-21,28-31,42-45,52-53,58,60H,8-19,22-27,32-41,46-51H2,1-7H3
• InChIKey: KVDKISZGHQLIIF-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.69
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate?

The IUPAC name of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate (CID 171487304) is [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate.

What is the SMILES notation for [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate?

The canonical SMILES for [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(CCCCCOC(=O)C(SCCCCC)SCCCCC)NCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate?

The InChIKey is KVDKISZGHQLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H103NO5S2Si/c1-8-12-16-18-19-25-39-52(38-24-17-13-9-2)56(61)63-47-33-22-26-40-53(41-27-23-34-48-64-57(62)58(66-50-36-14-10-3)67-51-37-15-11-4)60-46-32-35-49-65-68(59(5,6)7,54-42-28-20-29-43-54)55-44-30-21-31-45-55/h20-21,28-31,42-45,52-53,58,60H,8-19,22-27,32-41,46-51H2,1-7H3.

What are the key properties of [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate?

[11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate has a molecular weight of 998.69 g/mol, XLogP of 16.02, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[2,2-bis(pentylsulfanyl)acetyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutylamino]undecyl] 2-hexyldecanoate is sourced from PubChem (CID 171487304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).