2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

C13H18F3NO3S — CID 139756494

IUPAC2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1cc(SCCOCCOCC(F)(F)F)cc(C)[n+]1[O-]
InChIInChI=1S/C13H18F3NO3S/c1-10-7-12(8-11(2)17(10)18)21-6-5-19-3-4-20-9-13(14,15)16/h7-8H,3-6,9H2,1-2H3
InChIKeyCUQRCHMYQJSKHE-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.62
Rot. Bonds8

About 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (PubChem CID 139756494) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
PubChem CID139756494
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1cc(SCCOCCOCC(F)(F)F)cc(C)[n+]1[O-]
InChIInChI=1S/C13H18F3NO3S/c1-10-7-12(8-11(2)17(10)18)21-6-5-19-3-4-20-9-13(14,15)16/h7-8H,3-6,9H2,1-2H3
InChIKeyCUQRCHMYQJSKHE-UHFFFAOYSA-N
XLogP2.62
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The IUPAC name of 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (CID 139756494) is 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The canonical SMILES for 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is Cc1cc(SCCOCCOCC(F)(F)F)cc(C)[n+]1[O-].
What is the InChIKey of 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The InChIKey is CUQRCHMYQJSKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-10-7-12(8-11(2)17(10)18)21-6-5-19-3-4-20-9-13(14,15)16/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium has a molecular weight of 325.35 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 139756494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).