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)sulfanylpyridine

C31H33F4N2O2S2+ — CID 20703803

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)sulfanylpyridine

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)sulfanylpyridine (PubChem CID 20703803) has the molecular formula C31H33F4N2O2S2+ and a molecular weight of 605.74 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)sulfanylpyridine.

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)sulfanylpyridine
• PubChem CID: 20703803
• Molecular Formula: C31H33F4N2O2S2+
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.19
• 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)sulfanylpyridine
• SMILES: C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)c3cccs3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C31H33F4N2O2S2/c1-30(2,26-7-6-16-40-26)31(3,4)41-27-11-9-22(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: YXRZZGHMAIMLDW-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 35.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	8.39
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)sulfanylpyridine?

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)sulfanylpyridine (CID 20703803) 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)sulfanylpyridine.

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)sulfanylpyridine?

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)sulfanylpyridine is C[n+]1ccc(CC(c2ccc(SC(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)sulfanylpyridine?

The InChIKey is YXRZZGHMAIMLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N2O2S2/c1-30(2,26-7-6-16-40-26)31(3,4)41-27-11-9-22(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)sulfanylpyridine?

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)sulfanylpyridine has a molecular weight of 605.74 g/mol, XLogP of 8.39, 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)sulfanylpyridine is sourced from PubChem (CID 20703803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).