4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline

C36H60N2OS2 — CID 18450517

IUPAC4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline
SMILESCCCCCCc1cc(SOSc2cc(CCCCCC)c(N)c(CCCCCC)c2)cc(CCCCCC)c1N
InChIInChI=1S/C36H60N2OS2/c1-5-9-13-17-21-29-25-33(26-30(35(29)37)22-18-14-10-6-2)40-39-41-34-27-31(23-19-15-11-7-3)36(38)32(28-34)24-20-16-12-8-4/h25-28H,5-24,37-38H2,1-4H3
InChIKeyAFJNJMPGSNGIBQ-UHFFFAOYSA-N
MW601.02 g/mol
LogP12.07
Rot. Bonds24

About 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline

4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline (PubChem CID 18450517) has the molecular formula C36H60N2OS2 and a molecular weight of 601.02 g/mol. Its IUPAC name is 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline.

Molecular Properties

Compound Name4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline
PubChem CID18450517
Molecular FormulaC36H60N2OS2
Molecular Weight601.02 g/mol
Exact Mass600.41
IUPAC Name4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline
SMILESCCCCCCc1cc(SOSc2cc(CCCCCC)c(N)c(CCCCCC)c2)cc(CCCCCC)c1N
InChIInChI=1S/C36H60N2OS2/c1-5-9-13-17-21-29-25-33(26-30(35(29)37)22-18-14-10-6-2)40-39-41-34-27-31(23-19-15-11-7-3)36(38)32(28-34)24-20-16-12-8-4/h25-28H,5-24,37-38H2,1-4H3
InChIKeyAFJNJMPGSNGIBQ-UHFFFAOYSA-N
XLogP12.07
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.02
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline?
The IUPAC name of 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline (CID 18450517) is 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline.
What is the SMILES notation for 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline?
The canonical SMILES for 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline is CCCCCCc1cc(SOSc2cc(CCCCCC)c(N)c(CCCCCC)c2)cc(CCCCCC)c1N.
What is the InChIKey of 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline?
The InChIKey is AFJNJMPGSNGIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2OS2/c1-5-9-13-17-21-29-25-33(26-30(35(29)37)22-18-14-10-6-2)40-39-41-34-27-31(23-19-15-11-7-3)36(38)32(28-34)24-20-16-12-8-4/h25-28H,5-24,37-38H2,1-4H3.
What are the key properties of 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline?
4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline has a molecular weight of 601.02 g/mol, XLogP of 12.07, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3,5-dihexylphenyl)sulfanyloxysulfanyl-2,6-dihexylaniline is sourced from PubChem (CID 18450517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).