S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate

C50H101NO4SSi — CID 150836263

About S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate

S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate (PubChem CID 150836263) has the molecular formula C50H101NO4SSi and a molecular weight of 840.51 g/mol. Its IUPAC name is S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate.

Molecular Properties

• Compound Name: S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
• PubChem CID: 150836263
• Molecular Formula: C50H101NO4SSi
• Molecular Weight: 840.51 g/mol
• Exact Mass: 839.72
• IUPAC Name: S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate
• SMILES: CCCCCCCCCCCCCCCC(=O)SCCC[Si]1(OCCCCCCCCCCCC)OCCC(CCCCCCCCCCCCCCC)CNO1
• InChI: InChI=1S/C50H101NO4SSi/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-41-49-43-45-54-57(55-51-48-49,53-44-39-36-33-30-21-18-15-12-9-6-3)47-40-46-56-50(52)42-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h49,51H,4-48H2,1-3H3
• InChIKey: KNASVFAAVYWQAA-UHFFFAOYSA-N
• XLogP: 17.03
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.51
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	1
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': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

The IUPAC name of S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate (CID 150836263) is S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate.

What is the SMILES notation for S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

The canonical SMILES for S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate is CCCCCCCCCCCCCCCC(=O)SCCC[Si]1(OCCCCCCCCCCCC)OCCC(CCCCCCCCCCCCCCC)CNO1.

What is the InChIKey of S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

The InChIKey is KNASVFAAVYWQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101NO4SSi/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-41-49-43-45-54-57(55-51-48-49,53-44-39-36-33-30-21-18-15-12-9-6-3)47-40-46-56-50(52)42-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h49,51H,4-48H2,1-3H3.

What are the key properties of S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate?

S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate has a molecular weight of 840.51 g/mol, XLogP of 17.03, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-[3-(2-dodecoxy-6-pentadecyl-1,3,4,2-dioxazasilocan-2-yl)propyl] hexadecanethioate is sourced from PubChem (CID 150836263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).