3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane

C55H122O15S20Si5 — CID 22627753

About 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane

3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane (PubChem CID 22627753) has the molecular formula C55H122O15S20Si5 and a molecular weight of 1805.34 g/mol. Its IUPAC name is 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane.

Molecular Properties

• Compound Name: 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane
• PubChem CID: 22627753
• Molecular Formula: C55H122O15S20Si5
• Molecular Weight: 1805.34 g/mol
• Exact Mass: 1802.20
• IUPAC Name: 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane
• SMILES: CCO[Si](CCCSSSSC(CCC(C)CC)C(C)(SSSSCCC[Si](OCC)(OCC)OCC)C(SSSSCCC[Si](OCC)(OCC)OCC)(SSSSCCC[Si](OCC)(OCC)OCC)SSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC
• InChI: InChI=1S/C55H122O15S20Si5/c1-19-52(17)40-41-53(76-86-81-71-42-35-47-91(56-20-2,57-21-3)58-22-4)54(18,77-87-82-72-43-36-48-92(59-23-5,60-24-6)61-25-7)55(78-88-83-73-44-37-49-93(62-26-8,63-27-9)64-28-10,79-89-84-74-45-38-50-94(65-29-11,66-30-12)67-31-13)80-90-85-75-46-39-51-95(68-32-14,69-33-15)70-34-16/h52-53H,19-51H2,1-18H3
• InChIKey: QDDGBNQFYLSKEY-UHFFFAOYSA-N
• XLogP: 25.18
• TPSA: 138.45 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 76
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.34
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane?

The IUPAC name of 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane (CID 22627753) is 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane.

What is the SMILES notation for 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane?

The canonical SMILES for 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane is CCO[Si](CCCSSSSC(CCC(C)CC)C(C)(SSSSCCC[Si](OCC)(OCC)OCC)C(SSSSCCC[Si](OCC)(OCC)OCC)(SSSSCCC[Si](OCC)(OCC)OCC)SSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC.

What is the InChIKey of 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane?

The InChIKey is QDDGBNQFYLSKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H122O15S20Si5/c1-19-52(17)40-41-53(76-86-81-71-42-35-47-91(56-20-2,57-21-3)58-22-4)54(18,77-87-82-72-43-36-48-92(59-23-5,60-24-6)61-25-7)55(78-88-83-73-44-37-49-93(62-26-8,63-27-9)64-28-10,79-89-84-74-45-38-50-94(65-29-11,66-30-12)67-31-13)80-90-85-75-46-39-51-95(68-32-14,69-33-15)70-34-16/h52-53H,19-51H2,1-18H3.

What are the key properties of 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane?

3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane has a molecular weight of 1805.34 g/mol, XLogP of 25.18, 76 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,6-dimethyl-1,1,1,2-tetrakis(3-triethoxysilylpropyltetrasulfanyl)octan-3-yl]tetrasulfanyl]propyl-triethoxysilane is sourced from PubChem (CID 22627753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).