2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride

C14H18Cl2N2S2 — CID 3088792

IUPAC2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride
SMILESCl.Cl.c1ccc(CCSSCCc2ccccn2)nc1
InChIInChI=1S/C14H16N2S2.2ClH/c1-3-9-15-13(5-1)7-11-17-18-12-8-14-6-2-4-10-16-14;;/h1-6,9-10H,7-8,11-12H2;2*1H
InChIKeyFQQBJFFCVUJEMG-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.49
Rot. Bonds7

About 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride

2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride (PubChem CID 3088792) has the molecular formula C14H18Cl2N2S2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride.

Molecular Properties

Compound Name2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride
PubChem CID3088792
Molecular FormulaC14H18Cl2N2S2
Molecular Weight349.35 g/mol
Exact Mass348.03
IUPAC Name2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride
SMILESCl.Cl.c1ccc(CCSSCCc2ccccn2)nc1
InChIInChI=1S/C14H16N2S2.2ClH/c1-3-9-15-13(5-1)7-11-17-18-12-8-14-6-2-4-10-16-14;;/h1-6,9-10H,7-8,11-12H2;2*1H
InChIKeyFQQBJFFCVUJEMG-UHFFFAOYSA-N
XLogP4.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride?
The IUPAC name of 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride (CID 3088792) is 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride.
What is the SMILES notation for 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride?
The canonical SMILES for 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride is Cl.Cl.c1ccc(CCSSCCc2ccccn2)nc1.
What is the InChIKey of 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride?
The InChIKey is FQQBJFFCVUJEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2.2ClH/c1-3-9-15-13(5-1)7-11-17-18-12-8-14-6-2-4-10-16-14;;/h1-6,9-10H,7-8,11-12H2;2*1H.
What are the key properties of 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride?
2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride has a molecular weight of 349.35 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-pyridin-2-ylethyldisulfanyl)ethyl]pyridine;dihydrochloride is sourced from PubChem (CID 3088792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).