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

C60H74N2OS2 — CID 22046610

IUPAC2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCCCCCCCCCCCCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H74N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33-47-62(48-50-65-60(55-40-27-18-28-41-55,56-42-29-19-30-43-56)57-44-31-20-32-45-57)51-58(63)61-46-49-64-59(52-34-21-15-22-35-52,53-36-23-16-24-37-53)54-38-25-17-26-39-54/h15-32,34-45H,2-14,33,46-51H2,1H3,(H,61,63)
InChIKeyHLWIEFRMCRBZIV-UHFFFAOYSA-N
MW903.40 g/mol
LogP15.34
Rot. Bonds31

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

2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (PubChem CID 22046610) has the molecular formula C60H74N2OS2 and a molecular weight of 903.40 g/mol. Its IUPAC name is 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
PubChem CID22046610
Molecular FormulaC60H74N2OS2
Molecular Weight903.40 g/mol
Exact Mass902.52
IUPAC Name2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
SMILESCCCCCCCCCCCCCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H74N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33-47-62(48-50-65-60(55-40-27-18-28-41-55,56-42-29-19-30-43-56)57-44-31-20-32-45-57)51-58(63)61-46-49-64-59(52-34-21-15-22-35-52,53-36-23-16-24-37-53)54-38-25-17-26-39-54/h15-32,34-45H,2-14,33,46-51H2,1H3,(H,61,63)
InChIKeyHLWIEFRMCRBZIV-UHFFFAOYSA-N
XLogP15.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.40
LogP ≤ 515.34
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-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The IUPAC name of 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide (CID 22046610) is 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The canonical SMILES for 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is CCCCCCCCCCCCCCCCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
The InChIKey is HLWIEFRMCRBZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H74N2OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-33-47-62(48-50-65-60(55-40-27-18-28-41-55,56-42-29-19-30-43-56)57-44-31-20-32-45-57)51-58(63)61-46-49-64-59(52-34-21-15-22-35-52,53-36-23-16-24-37-53)54-38-25-17-26-39-54/h15-32,34-45H,2-14,33,46-51H2,1H3,(H,61,63).
What are the key properties of 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide?
2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide has a molecular weight of 903.40 g/mol, XLogP of 15.34, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hexadecyl(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide is sourced from PubChem (CID 22046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).