2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine

C23H34N2O2S3 — CID 58260711

IUPAC2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine
SMILESCC(CCCOCCOCCCC(C)SSc1ccccn1)SCc1ccccn1
InChIInChI=1S/C23H34N2O2S3/c1-20(28-19-22-11-3-5-13-24-22)9-7-15-26-17-18-27-16-8-10-21(2)29-30-23-12-4-6-14-25-23/h3-6,11-14,20-21H,7-10,15-19H2,1-2H3
InChIKeyUFILOYWMDIMRGB-UHFFFAOYSA-N
MW466.74 g/mol
LogP6.52
Rot. Bonds17

About 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine

2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine (PubChem CID 58260711) has the molecular formula C23H34N2O2S3 and a molecular weight of 466.74 g/mol. Its IUPAC name is 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine.

Molecular Properties

Compound Name2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine
PubChem CID58260711
Molecular FormulaC23H34N2O2S3
Molecular Weight466.74 g/mol
Exact Mass466.18
IUPAC Name2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine
SMILESCC(CCCOCCOCCCC(C)SSc1ccccn1)SCc1ccccn1
InChIInChI=1S/C23H34N2O2S3/c1-20(28-19-22-11-3-5-13-24-22)9-7-15-26-17-18-27-16-8-10-21(2)29-30-23-12-4-6-14-25-23/h3-6,11-14,20-21H,7-10,15-19H2,1-2H3
InChIKeyUFILOYWMDIMRGB-UHFFFAOYSA-N
XLogP6.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine?
The IUPAC name of 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine (CID 58260711) is 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine.
What is the SMILES notation for 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine?
The canonical SMILES for 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine is CC(CCCOCCOCCCC(C)SSc1ccccn1)SCc1ccccn1.
What is the InChIKey of 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine?
The InChIKey is UFILOYWMDIMRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S3/c1-20(28-19-22-11-3-5-13-24-22)9-7-15-26-17-18-27-16-8-10-21(2)29-30-23-12-4-6-14-25-23/h3-6,11-14,20-21H,7-10,15-19H2,1-2H3.
What are the key properties of 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine?
2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine has a molecular weight of 466.74 g/mol, XLogP of 6.52, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(pyridin-2-yldisulfanyl)pentoxy]ethoxy]pentan-2-ylsulfanylmethyl]pyridine is sourced from PubChem (CID 58260711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).