azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium

C59H63F2N5S+4 — CID 162231229

About azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium

azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium (PubChem CID 162231229) has the molecular formula C59H63F2N5S+4 and a molecular weight of 912.25 g/mol. Its IUPAC name is azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium.

Molecular Properties

• Compound Name: azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
• PubChem CID: 162231229
• Molecular Formula: C59H63F2N5S+4
• Molecular Weight: 912.25 g/mol
• Exact Mass: 911.48
• IUPAC Name: azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium
• SMILES: C.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.Cc1ccccc1-c1ccc2ccccc2[n+]1C.Cc1ccccc1-c1cccc[n+]1C.N
• InChI: InChI=1S/C17H16N.C15H14NS.C13H12F2N.C13H14N.CH4.H3N/c1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2;1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;;/h3-12H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-10H,1-2H3;1H4;1H3/q4*+1
• InChIKey: WPPAGRFKIKULJC-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.25
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The IUPAC name of azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium (CID 162231229) is azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium.

What is the SMILES notation for azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The canonical SMILES for azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium is C.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc(F)cc(F)c1-c1cccc[n+]1C.Cc1ccccc1-c1ccc2ccccc2[n+]1C.Cc1ccccc1-c1cccc[n+]1C.N.

What is the InChIKey of azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The InChIKey is WPPAGRFKIKULJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N.C15H14NS.C13H12F2N.C13H14N.CH4.H3N/c1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2;1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-9-7-10(14)8-11(15)13(9)12-5-3-4-6-16(12)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;;/h3-12H,1-2H3;3-10H,1-2H3;3-8H,1-2H3;3-10H,1-2H3;1H4;1H3/q4*+1;;.

What are the key properties of azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium?

azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium has a molecular weight of 912.25 g/mol, XLogP of 13.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-(2,4-difluoro-6-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)quinolin-1-ium is sourced from PubChem (CID 162231229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).