2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

C14H20F3NO3S — CID 139756459

IUPAC2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c[n+]([O-])c(C)c(C)c1SCCOCCOCC(F)(F)F
InChIInChI=1S/C14H20F3NO3S/c1-10-8-18(19)12(3)11(2)13(10)22-7-6-20-4-5-21-9-14(15,16)17/h8H,4-7,9H2,1-3H3
InChIKeyASDDWFAXLOUROQ-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.93
Rot. Bonds8

About 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium

2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (PubChem CID 139756459) has the molecular formula C14H20F3NO3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
PubChem CID139756459
Molecular FormulaC14H20F3NO3S
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
SMILESCc1c[n+]([O-])c(C)c(C)c1SCCOCCOCC(F)(F)F
InChIInChI=1S/C14H20F3NO3S/c1-10-8-18(19)12(3)11(2)13(10)22-7-6-20-4-5-21-9-14(15,16)17/h8H,4-7,9H2,1-3H3
InChIKeyASDDWFAXLOUROQ-UHFFFAOYSA-N
XLogP2.93
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.93
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 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The IUPAC name of 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium (CID 139756459) is 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The canonical SMILES for 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is Cc1c[n+]([O-])c(C)c(C)c1SCCOCCOCC(F)(F)F.
What is the InChIKey of 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
The InChIKey is ASDDWFAXLOUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3S/c1-10-8-18(19)12(3)11(2)13(10)22-7-6-20-4-5-21-9-14(15,16)17/h8H,4-7,9H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium?
2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium has a molecular weight of 339.38 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 139756459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).