2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine

C42H39NS2 — CID 67207194

IUPAC2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine
SMILESc1ccc(C(SCCNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H39NS2/c1-7-19-35(20-8-1)41(36-21-9-2-10-22-36,37-23-11-3-12-24-37)44-33-31-43-32-34-45-42(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,43H,31-34H2
InChIKeyQVASZMFKKQIYPM-UHFFFAOYSA-N
MW621.92 g/mol
LogP10.03
Rot. Bonds14

About 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine

2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine (PubChem CID 67207194) has the molecular formula C42H39NS2 and a molecular weight of 621.92 g/mol. Its IUPAC name is 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine
PubChem CID67207194
Molecular FormulaC42H39NS2
Molecular Weight621.92 g/mol
Exact Mass621.25
IUPAC Name2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine
SMILESc1ccc(C(SCCNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C42H39NS2/c1-7-19-35(20-8-1)41(36-21-9-2-10-22-36,37-23-11-3-12-24-37)44-33-31-43-32-34-45-42(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,43H,31-34H2
InChIKeyQVASZMFKKQIYPM-UHFFFAOYSA-N
XLogP10.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine?
The IUPAC name of 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine (CID 67207194) is 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine?
The canonical SMILES for 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine is c1ccc(C(SCCNCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine?
The InChIKey is QVASZMFKKQIYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NS2/c1-7-19-35(20-8-1)41(36-21-9-2-10-22-36,37-23-11-3-12-24-37)44-33-31-43-32-34-45-42(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40/h1-30,43H,31-34H2.
What are the key properties of 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine?
2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine has a molecular weight of 621.92 g/mol, XLogP of 10.03, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tritylsulfanyl-N-(2-tritylsulfanylethyl)ethanamine is sourced from PubChem (CID 67207194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).