2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium

C88H88F13N9+8 — CID 159184429

About 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium

2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium (PubChem CID 159184429) has the molecular formula C88H88F13N9+8 and a molecular weight of 1518.71 g/mol. Its IUPAC name is 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium
• PubChem CID: 159184429
• Molecular Formula: C88H88F13N9+8
• Molecular Weight: 1518.71 g/mol
• Exact Mass: 1517.69
• IUPAC Name: 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium
• SMILES: Cc1c(-c2cccc(C)[n+]2C)c(C(F)(F)F)cc(C(F)(F)F)c1-c1cccc(C)[n+]1C.Cc1c(-c2cccc(C)[n+]2C)c(F)cc(F)c1-c1cccc(C)[n+]1C.Cc1c(-c2cccc(C)[n+]2C)cc(C(F)(F)F)cc1-c1cccc(C)[n+]1C.[C-]#[N+]c1c(F)c(-c2cccc(C)[n+]2C)c(C)c(-c2cccc(C)[n+]2C)c1F
• InChI: InChI=1S/C23H22F6N2.C22H23F3N2.C22H21F2N3.C21H22F2N2/c1-13-8-6-10-18(30(13)4)20-15(3)21(19-11-7-9-14(2)31(19)5)17(23(27,28)29)12-16(20)22(24,25)26;1-14-8-6-10-20(26(14)4)18-12-17(22(23,24)25)13-19(16(18)3)21-11-7-9-15(2)27(21)5;1-13-9-7-11-16(26(13)5)18-15(3)19(21(24)22(25-4)20(18)23)17-12-8-10-14(2)27(17)6;1-13-8-6-10-18(24(13)4)20-15(3)21(17(23)12-16(20)22)19-11-7-9-14(2)25(19)5/h6-12H,1-5H3;6-13H,1-5H3;7-12H,1-3,5-6H3;6-12H,1-5H3/q4*+2
• InChIKey: IZGVSXHVFCGDJE-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 35.40 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1518.71
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium?

The IUPAC name of 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium (CID 159184429) is 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium.

What is the SMILES notation for 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium?

The canonical SMILES for 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium is Cc1c(-c2cccc(C)[n+]2C)c(C(F)(F)F)cc(C(F)(F)F)c1-c1cccc(C)[n+]1C.Cc1c(-c2cccc(C)[n+]2C)c(F)cc(F)c1-c1cccc(C)[n+]1C.Cc1c(-c2cccc(C)[n+]2C)cc(C(F)(F)F)cc1-c1cccc(C)[n+]1C.[C-]#[N+]c1c(F)c(-c2cccc(C)[n+]2C)c(C)c(-c2cccc(C)[n+]2C)c1F.

What is the InChIKey of 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium?

The InChIKey is IZGVSXHVFCGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2.C22H23F3N2.C22H21F2N3.C21H22F2N2/c1-13-8-6-10-18(30(13)4)20-15(3)21(19-11-7-9-14(2)31(19)5)17(23(27,28)29)12-16(20)22(24,25)26;1-14-8-6-10-20(26(14)4)18-12-17(22(23,24)25)13-19(16(18)3)21-11-7-9-15(2)27(21)5;1-13-9-7-11-16(26(13)5)18-15(3)19(21(24)22(25-4)20(18)23)17-12-8-10-14(2)27(17)6;1-13-8-6-10-18(24(13)4)20-15(3)21(17(23)12-16(20)22)19-11-7-9-14(2)25(19)5/h6-12H,1-5H3;6-13H,1-5H3;7-12H,1-3,5-6H3;6-12H,1-5H3/q4*+2.

What are the key properties of 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium?

2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium has a molecular weight of 1518.71 g/mol, XLogP of 18.54, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,6-dimethylpyridin-1-ium-2-yl)-2,4-difluoro-3-isocyano-6-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-4,6-difluoro-2-methylphenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-4,6-bis(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium;2-[3-(1,6-dimethylpyridin-1-ium-2-yl)-2-methyl-5-(trifluoromethyl)phenyl]-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 159184429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).