(propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium

C57H129O15S20Si5+5 — CID 172856223

IUPAC(propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium
SMILESCCCSS[S+](SC1CCCCCCCCCC(S[S+](SSCCC)[Si](OCC)(OCC)OCC)(S[S+](SSCCC)[Si](OCC)(OCC)OCC)C1(S[S+](SSCCC)[Si](OCC)(OCC)OCC)S[S+](SSCCC)[Si](OCC)(OCC)OCC)[Si](OCC)(OCC)OCC
InChIInChI=1S/C57H129O15S20Si5/c1-21-50-73-83-88(93(58-26-6,59-27-7)60-28-8)78-55-48-46-44-42-41-43-45-47-49-56(79-89(84-74-51-22-2)94(61-29-9,62-30-10)63-31-11,80-90(85-75-52-23-3)95(64-32-12,65-33-13)66-34-14)57(55,81-91(86-76-53-24-4)96(67-35-15,68-36-16)69-37-17)82-92(87-77-54-25-5)97(70-38-18,71-39-19)72-40-20/h55H,21-54H2,1-20H3/q+5
InChIKeyYSYPIMPYUSFEKN-UHFFFAOYSA-N
MW1836.41 g/mol
LogP22.86
Rot. Bonds65

About (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium

(propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium (PubChem CID 172856223) has the molecular formula C57H129O15S20Si5+5 and a molecular weight of 1836.41 g/mol. Its IUPAC name is (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium.

Molecular Properties

Compound Name(propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium
PubChem CID172856223
Molecular FormulaC57H129O15S20Si5+5
Molecular Weight1836.41 g/mol
Exact Mass1833.26
IUPAC Name(propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium
SMILESCCCSS[S+](SC1CCCCCCCCCC(S[S+](SSCCC)[Si](OCC)(OCC)OCC)(S[S+](SSCCC)[Si](OCC)(OCC)OCC)C1(S[S+](SSCCC)[Si](OCC)(OCC)OCC)S[S+](SSCCC)[Si](OCC)(OCC)OCC)[Si](OCC)(OCC)OCC
InChIInChI=1S/C57H129O15S20Si5/c1-21-50-73-83-88(93(58-26-6,59-27-7)60-28-8)78-55-48-46-44-42-41-43-45-47-49-56(79-89(84-74-51-22-2)94(61-29-9,62-30-10)63-31-11,80-90(85-75-52-23-3)95(64-32-12,65-33-13)66-34-14)57(55,81-91(86-76-53-24-4)96(67-35-15,68-36-16)69-37-17)82-92(87-77-54-25-5)97(70-38-18,71-39-19)72-40-20/h55H,21-54H2,1-20H3/q+5
InChIKeyYSYPIMPYUSFEKN-UHFFFAOYSA-N
XLogP22.86
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds65
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.41
LogP ≤ 522.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium with MolForge

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Related Compounds

triethoxy-[1-[[1,2,2,3-tetrakis[(2-triethoxysilyl-1-bicyclo[2.2.1]heptanyl)tetrasulfanyl]cyclododecyl]tetrasulfanyl]-2-bicyclo[2.2.1]heptanyl]silane
CID 152571486
[2-[[1,2-bis[(1-ethyl-2-triethoxysilyl-2-bicyclo[2.2.1]heptanyl)tetrasulfanyl]cyclododecyl]tetrasulfanyl]-1-ethyl-2-bicyclo[2.2.1]heptanyl]-triethoxysilane
CID 91235876
ethylsulfanyl-[[1-[[ethylsulfanyl(triethoxysilyl)sulfonio]disulfanyl]-2-(1-methylcyclohexyl)-2-(2-triethoxysilylethyltetrasulfanyl)propyl]disulfanyl]-triethoxysilylsulfanium
CID 172863132
cyclohexyl(triethoxy)silane
CID 15653995
[2-[1,2-bis[2-(triethoxysilylmethyltetrasulfanyl)ethyl]cyclododecyl]ethyltetrasulfanyl]methyl-triethoxysilane
CID 142660714
cyclononyl-cyclopropyl-diethoxysilane
CID 139768397
ethoxy-dimethyl-(propyldisulfanyl)silane
CID 87557243
ethyl 2-(2-butyl-1-cyanocyclohexyl)acetate
CID 54448790
1-ethoxybicyclo[10.1.0]tridecane
CID 154110609
methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate
CID 64615405
8-bicyclo[5.1.0]octanyl(triethoxy)silane
CID 67644159
[1-(ethylsilylmethyl)cyclohexyl] cyclohexanecarboxylate
CID 123619260

Frequently Asked Questions

What is the IUPAC name of (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium?
The IUPAC name of (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium (CID 172856223) is (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium.
What is the SMILES notation for (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium?
The canonical SMILES for (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium is CCCSS[S+](SC1CCCCCCCCCC(S[S+](SSCCC)[Si](OCC)(OCC)OCC)(S[S+](SSCCC)[Si](OCC)(OCC)OCC)C1(S[S+](SSCCC)[Si](OCC)(OCC)OCC)S[S+](SSCCC)[Si](OCC)(OCC)OCC)[Si](OCC)(OCC)OCC.
What is the InChIKey of (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium?
The InChIKey is YSYPIMPYUSFEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H129O15S20Si5/c1-21-50-73-83-88(93(58-26-6,59-27-7)60-28-8)78-55-48-46-44-42-41-43-45-47-49-56(79-89(84-74-51-22-2)94(61-29-9,62-30-10)63-31-11,80-90(85-75-52-23-3)95(64-32-12,65-33-13)66-34-14)57(55,81-91(86-76-53-24-4)96(67-35-15,68-36-16)69-37-17)82-92(87-77-54-25-5)97(70-38-18,71-39-19)72-40-20/h55H,21-54H2,1-20H3/q+5.
What are the key properties of (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium?
(propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium has a molecular weight of 1836.41 g/mol, XLogP of 22.86, 65 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (propyldisulfanyl)-[1,2,2,3-tetrakis[[(propyldisulfanyl)-triethoxysilylsulfonio]sulfanyl]cyclododecyl]sulfanyl-triethoxysilylsulfanium is sourced from PubChem (CID 172856223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).