[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate

C₄₆H₈₉NO₅SSi — CID 151253081

About [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate

[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate (PubChem CID 151253081) has the molecular formula C₄₆H₈₉NO₅SSi and a molecular weight of 796.37 g/mol. Its IUPAC name is [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate.

Molecular Properties

• Compound Name: [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
• PubChem CID: 151253081
• Molecular Formula: C₄₆H₈₉NO₅SSi
• Molecular Weight: 796.37 g/mol
• Exact Mass: 795.62
• IUPAC Name: [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[SiH](OCCCCCCCCCSC#N)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H89NO5SSi/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-45(48)51-54(50-42-38-34-30-27-31-35-39-43-53-44-47)52-46(49)41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54H,3-43H2,1-2H3
• InChIKey: NSTCBDKZUCPBRD-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 85.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.37
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?

The IUPAC name of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate (CID 151253081) is [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate.

What is the SMILES notation for [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?

The canonical SMILES for [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[SiH](OCCCCCCCCCSC#N)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?

The InChIKey is NSTCBDKZUCPBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO5SSi/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-40-45(48)51-54(50-42-38-34-30-27-31-35-39-43-53-44-47)52-46(49)41-37-33-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h54H,3-43H2,1-2H3.

What are the key properties of [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate?

[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate has a molecular weight of 796.37 g/mol, XLogP of 15.27, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate is sourced from PubChem (CID 151253081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151253081 — identifiers, structure, computed properties (public domain)

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