2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

C14H20F3NO3S — CID 139756463

IUPAC2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c(SCCOCCOCCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C14H20F3NO3S/c1-11-12(2)18(19)5-3-13(11)22-10-9-21-8-7-20-6-4-14(15,16)17/h3,5H,4,6-10H2,1-2H3
InChIKeyZSDQVXKMIRWLEC-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.01
Rot. Bonds9

About 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (PubChem CID 139756463) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
PubChem CID139756463
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c(SCCOCCOCCC(F)(F)F)cc[n+]([O-])c1C
InChIInChI=1S/C14H20F3NO3S/c1-11-12(2)18(19)5-3-13(11)22-10-9-21-8-7-20-6-4-14(15,16)17/h3,5H,4,6-10H2,1-2H3
InChIKeyZSDQVXKMIRWLEC-UHFFFAOYSA-N
XLogP3.01
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.01
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'}

Analyze 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The IUPAC name of 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (CID 139756463) is 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The canonical SMILES for 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is Cc1c(SCCOCCOCCC(F)(F)F)cc[n+]([O-])c1C.
What is the InChIKey of 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The InChIKey is ZSDQVXKMIRWLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3S/c1-11-12(2)18(19)5-3-13(11)22-10-9-21-8-7-20-6-4-14(15,16)17/h3,5H,4,6-10H2,1-2H3.
What are the key properties of 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium has a molecular weight of 339.38 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-oxido-4-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 139756463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).