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

C37H37F4N2O2S+ — CID 20703801

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-naphthalen-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-naphthalen-2-ylbutan-2-yl)sulfanylpyridine (PubChem CID 20703801) has the molecular formula C37H37F4N2O2S+ and a molecular weight of 649.77 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-naphthalen-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-naphthalen-2-ylbutan-2-yl)sulfanylpyridine
• PubChem CID: 20703801
• Molecular Formula: C37H37F4N2O2S+
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.25
• IUPAC Name: 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-naphthalen-2-ylbutan-2-yl)sulfanylpyridine
• SMILES: C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)c3ccc4ccccc4c3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
• InChI: InChI=1S/C37H37F4N2O2S/c1-36(2,29-13-10-25-8-6-7-9-26(25)21-29)37(3,4)46-33-15-12-28(23-42-33)30(20-24-16-18-43(5)19-17-24)27-11-14-31(44-34(38)39)32(22-27)45-35(40)41/h6-19,21-23,30,34-35H,20H2,1-5H3/q+1
• InChIKey: GLEBHQCZXVJZHB-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 35.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	9.49
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-dimethyl-3-naphthalen-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-naphthalen-2-ylbutan-2-yl)sulfanylpyridine (CID 20703801) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-naphthalen-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-naphthalen-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-naphthalen-2-ylbutan-2-yl)sulfanylpyridine is C[n+]1ccc(CC(c2ccc(SC(C)(C)C(C)(C)c3ccc4ccccc4c3)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-naphthalen-2-ylbutan-2-yl)sulfanylpyridine?

The InChIKey is GLEBHQCZXVJZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F4N2O2S/c1-36(2,29-13-10-25-8-6-7-9-26(25)21-29)37(3,4)46-33-15-12-28(23-42-33)30(20-24-16-18-43(5)19-17-24)27-11-14-31(44-34(38)39)32(22-27)45-35(40)41/h6-19,21-23,30,34-35H,20H2,1-5H3/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-naphthalen-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-naphthalen-2-ylbutan-2-yl)sulfanylpyridine has a molecular weight of 649.77 g/mol, XLogP of 9.49, 12 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-dimethyl-3-naphthalen-2-ylbutan-2-yl)sulfanylpyridine is sourced from PubChem (CID 20703801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).