1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

C26H22F8N+ — CID 165383701

About 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 165383701) has the molecular formula C26H22F8N+ and a molecular weight of 509.51 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 165383701
• Molecular Formula: C26H22F8N+
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.22
• IUPAC Name: 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)cc1-c1cccc2c1C(F)(F)C(F)(F)C(F)(F)C2(F)F
• InChI: InChI=1S/C26H22F8N/c1-13-10-21(35(5)12-16(13)4)19-11-18(14(2)9-15(19)3)17-7-6-8-20-22(17)24(29,30)26(33,34)25(31,32)23(20,27)28/h6-12H,1-5H3/q+1/i1D3,2D3,4D3
• InChIKey: ZDWIZOVTVSRNIO-FZGWONOOSA-N
• XLogP: 7.55
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium (CID 165383701) is 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)cc1-c1cccc2c1C(F)(F)C(F)(F)C(F)(F)C2(F)F.

What is the InChIKey of 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?

The InChIKey is ZDWIZOVTVSRNIO-FZGWONOOSA-N. The full InChI is InChI=1S/C26H22F8N/c1-13-10-21(35(5)12-16(13)4)19-11-18(14(2)9-15(19)3)17-7-6-8-20-22(17)24(29,30)26(33,34)25(31,32)23(20,27)28/h6-12H,1-5H3/q+1/i1D3,2D3,4D3.

What are the key properties of 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium?

1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 509.51 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 165383701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).