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

C32H34F4N3O2S+ — CID 20703802

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-pyridin-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-pyridin-2-ylbutan-2-yl)sulfanylpyridine (PubChem CID 20703802) has the molecular formula C32H34F4N3O2S+ and a molecular weight of 600.70 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-pyridin-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-pyridin-2-ylbutan-2-yl)sulfanylpyridine
• PubChem CID: 20703802
• Molecular Formula: C32H34F4N3O2S+
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.23
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-pyridin-2-ylbutan-2-yl)sulfanylpyridine
• SMILES: C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)c3ccccn3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C32H34F4N3O2S/c1-31(2,27-8-6-7-15-37-27)32(3,4)42-28-12-10-23(20-38-28)24(18-21-13-16-39(5)17-14-21)22-9-11-25(40-29(33)34)26(19-22)41-30(35)36/h6-17,19-20,24,29-30H,18H2,1-5H3/q+1
• InChIKey: YQJIKXFDLRZCJA-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 48.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	7.73
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-pyridin-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-pyridin-2-ylbutan-2-yl)sulfanylpyridine (CID 20703802) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-pyridin-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-pyridin-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-pyridin-2-ylbutan-2-yl)sulfanylpyridine is C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)c3ccccn3)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-pyridin-2-ylbutan-2-yl)sulfanylpyridine?

The InChIKey is YQJIKXFDLRZCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N3O2S/c1-31(2,27-8-6-7-15-37-27)32(3,4)42-28-12-10-23(20-38-28)24(18-21-13-16-39(5)17-14-21)22-9-11-25(40-29(33)34)26(19-22)41-30(35)36/h6-17,19-20,24,29-30H,18H2,1-5H3/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-pyridin-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-pyridin-2-ylbutan-2-yl)sulfanylpyridine has a molecular weight of 600.70 g/mol, XLogP of 7.73, 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-pyridin-2-ylbutan-2-yl)sulfanylpyridine is sourced from PubChem (CID 20703802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).