4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol

C52H99N3OS2 — CID 175356028

IUPAC4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol
SMILESCCCCCCCCCCCCCCCCCCSC1CN(SCCCCCCCCCCCCCCCCCC)NN1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C52H99N3OS2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-57-49-45-54(53-55(49)46-43-47(51(3,4)5)50(56)48(44-46)52(6,7)8)58-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,49,53,56H,9-42,45H2,1-8H3
InChIKeyDHHAORRYIPHNHS-UHFFFAOYSA-N
MW846.52 g/mol
LogP17.76
Rot. Bonds37

About 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol

4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol (PubChem CID 175356028) has the molecular formula C52H99N3OS2 and a molecular weight of 846.52 g/mol. Its IUPAC name is 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol
PubChem CID175356028
Molecular FormulaC52H99N3OS2
Molecular Weight846.52 g/mol
Exact Mass845.72
IUPAC Name4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol
SMILESCCCCCCCCCCCCCCCCCCSC1CN(SCCCCCCCCCCCCCCCCCC)NN1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C52H99N3OS2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-57-49-45-54(53-55(49)46-43-47(51(3,4)5)50(56)48(44-46)52(6,7)8)58-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,49,53,56H,9-42,45H2,1-8H3
InChIKeyDHHAORRYIPHNHS-UHFFFAOYSA-N
XLogP17.76
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.52
LogP ≤ 517.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol (CID 175356028) is 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol is CCCCCCCCCCCCCCCCCCSC1CN(SCCCCCCCCCCCCCCCCCC)NN1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol?
The InChIKey is DHHAORRYIPHNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99N3OS2/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-57-49-45-54(53-55(49)46-43-47(51(3,4)5)50(56)48(44-46)52(6,7)8)58-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44,49,53,56H,9-42,45H2,1-8H3.
What are the key properties of 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol?
4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol has a molecular weight of 846.52 g/mol, XLogP of 17.76, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(octadecylsulfanyl)triazolidin-1-yl]-2,6-ditert-butylphenol is sourced from PubChem (CID 175356028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).