9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane

C52H106S2 — CID 154104179

IUPAC9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)SSC(CCCCCCCC)(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C52H106S2/c1-7-13-19-25-31-37-43-49-51(45-39-33-27-21-15-9-3,46-40-34-28-22-16-10-4)53-54-52(47-41-35-29-23-17-11-5,48-42-36-30-24-18-12-6)50-44-38-32-26-20-14-8-2/h7-50H2,1-6H3
InChIKeyLGGYARAUILOREE-UHFFFAOYSA-N
MW795.55 g/mol
LogP21.13
Rot. Bonds47

About 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane

9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane (PubChem CID 154104179) has the molecular formula C52H106S2 and a molecular weight of 795.55 g/mol. Its IUPAC name is 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane.

Molecular Properties

Compound Name9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
PubChem CID154104179
Molecular FormulaC52H106S2
Molecular Weight795.55 g/mol
Exact Mass794.77
IUPAC Name9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
SMILESCCCCCCCCCC(CCCCCCCC)(CCCCCCCC)SSC(CCCCCCCC)(CCCCCCCC)CCCCCCCCC
InChIInChI=1S/C52H106S2/c1-7-13-19-25-31-37-43-49-51(45-39-33-27-21-15-9-3,46-40-34-28-22-16-10-4)53-54-52(47-41-35-29-23-17-11-5,48-42-36-30-24-18-12-6)50-44-38-32-26-20-14-8-2/h7-50H2,1-6H3
InChIKeyLGGYARAUILOREE-UHFFFAOYSA-N
XLogP21.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds47
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.55
LogP ≤ 521.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 154151409
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6,6-dipentylpentadecane
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9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
1-dodecylsulfanyl-29-heptacosyl-29-tetradecylsulfanyl-57-tridecylsulfanylheptapentacontane
CID 90746294
calcium;hydride;octane
CID 173403164
11-methyl-11-nonylhenicosane
CID 19690388
10,10-dibutylicosane
CID 151498539
13-methyl-13-octylhentriacontane
CID 173152457
16,16,21,21-tetramethylhexatriacontane
CID 174880889

Frequently Asked Questions

What is the IUPAC name of 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane?
The IUPAC name of 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane (CID 154104179) is 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane.
What is the SMILES notation for 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane?
The canonical SMILES for 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane is CCCCCCCCCC(CCCCCCCC)(CCCCCCCC)SSC(CCCCCCCC)(CCCCCCCC)CCCCCCCCC.
What is the InChIKey of 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane?
The InChIKey is LGGYARAUILOREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H106S2/c1-7-13-19-25-31-37-43-49-51(45-39-33-27-21-15-9-3,46-40-34-28-22-16-10-4)53-54-52(47-41-35-29-23-17-11-5,48-42-36-30-24-18-12-6)50-44-38-32-26-20-14-8-2/h7-50H2,1-6H3.
What are the key properties of 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane?
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane has a molecular weight of 795.55 g/mol, XLogP of 21.13, 47 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane is sourced from PubChem (CID 154104179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).