2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

C58H70N2OS2 — CID 51037532

IUPAC2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCCCCCCCCCCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H70N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-31-45-60(46-48-63-58(53-38-25-16-26-39-53,54-40-27-17-28-41-54)55-42-29-18-30-43-55)49-56(61)59-44-47-62-57(50-32-19-13-20-33-50,51-34-21-14-22-35-51)52-36-23-15-24-37-52/h13-30,32-43H,2-12,31,44-49H2,1H3,(H,59,61)
InChIKeyWQVKJMJJHYWQGA-UHFFFAOYSA-N
MW875.35 g/mol
LogP14.56
Rot. Bonds29

About 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide

2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 51037532) has the molecular formula C58H70N2OS2 and a molecular weight of 875.35 g/mol. Its IUPAC name is 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID51037532
Molecular FormulaC58H70N2OS2
Molecular Weight875.35 g/mol
Exact Mass874.49
IUPAC Name2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCCCCCCCCCCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H70N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-31-45-60(46-48-63-58(53-38-25-16-26-39-53,54-40-27-17-28-41-54)55-42-29-18-30-43-55)49-56(61)59-44-47-62-57(50-32-19-13-20-33-50,51-34-21-14-22-35-51)52-36-23-15-24-37-52/h13-30,32-43H,2-12,31,44-49H2,1H3,(H,59,61)
InChIKeyWQVKJMJJHYWQGA-UHFFFAOYSA-N
XLogP14.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.35
LogP ≤ 514.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 51037532) is 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CCCCCCCCCCCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is WQVKJMJJHYWQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-31-45-60(46-48-63-58(53-38-25-16-26-39-53,54-40-27-17-28-41-54)55-42-29-18-30-43-55)49-56(61)59-44-47-62-57(50-32-19-13-20-33-50,51-34-21-14-22-35-51)52-36-23-15-24-37-52/h13-30,32-43H,2-12,31,44-49H2,1H3,(H,59,61).
What are the key properties of 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 875.35 g/mol, XLogP of 14.56, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tetradecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 51037532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).