5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine

C28H33F4N2O2S+ — CID 20703800

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine (PubChem CID 20703800) has the molecular formula C28H33F4N2O2S+ and a molecular weight of 537.64 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine
• PubChem CID: 20703800
• Molecular Formula: C28H33F4N2O2S+
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.22
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine
• SMILES: C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)C)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C28H33F4N2O2S/c1-27(2,3)28(4,5)37-24-10-8-20(17-33-24)21(15-18-11-13-34(6)14-12-18)19-7-9-22(35-25(29)30)23(16-19)36-26(31)32/h7-14,16-17,21,25-26H,15H2,1-6H3/q+1
• InChIKey: PSRCWPFQWSBCSD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 35.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine (CID 20703800) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine.

What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine?

The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine is C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)C)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.

What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine?

The InChIKey is PSRCWPFQWSBCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N2O2S/c1-27(2,3)28(4,5)37-24-10-8-20(17-33-24)21(15-18-11-13-34(6)14-12-18)19-7-9-22(35-25(29)30)23(16-19)36-26(31)32/h7-14,16-17,21,25-26H,15H2,1-6H3/q+1.

What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine?

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine has a molecular weight of 537.64 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3,3-trimethylbutan-2-ylsulfanyl)pyridine is sourced from PubChem (CID 20703800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).