5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine

C31H33F4N2O3S+ — CID 59936595

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine (PubChem CID 59936595) has the molecular formula C31H33F4N2O3S+ and a molecular weight of 589.68 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine.

Molecular Properties

• Compound Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine
• PubChem CID: 59936595
• Molecular Formula: C31H33F4N2O3S+
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.21
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine
• SMILES: C[n+]1ccc(CC(c2ccc(OC(C)(C)C(C)(C)c3cccs3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C31H33F4N2O3S/c1-30(2,26-7-6-16-41-26)31(3,4)40-27-11-9-22(19-36-27)23(17-20-12-14-37(5)15-13-20)21-8-10-24(38-28(32)33)25(18-21)39-29(34)35/h6-16,18-19,23,28-29H,17H2,1-5H3/q+1
• InChIKey: SWMNFAATCHNQFS-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 44.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine?

The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine (CID 59936595) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine.

What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine?

The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine is C[n+]1ccc(CC(c2ccc(OC(C)(C)C(C)(C)c3cccs3)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-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine?

The InChIKey is SWMNFAATCHNQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N2O3S/c1-30(2,26-7-6-16-41-26)31(3,4)40-27-11-9-22(19-36-27)23(17-20-12-14-37(5)15-13-20)21-8-10-24(38-28(32)33)25(18-21)39-29(34)35/h6-16,18-19,23,28-29H,17H2,1-5H3/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-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine?

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine has a molecular weight of 589.68 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 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-dimethyl-3-thiophen-2-ylbutan-2-yl)oxypyridine is sourced from PubChem (CID 59936595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).