3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile

C24H22F3N2+ — CID 172534999

IUPAC3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)cc1-c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N2/c1-14-7-23(29(5)13-17(14)4)22-11-21(15(2)6-16(22)3)19-8-18(12-28)9-20(10-19)24(25,26)27/h6-11,13H,1-5H3/q+1/i1D3,2D3,4D3
InChIKeyPKBHYVMGFNSIKC-FZGWONOOSA-N
MW404.50 g/mol
LogP5.97
Rot. Bonds5

About 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile

3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 172534999) has the molecular formula C24H22F3N2+ and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
PubChem CID172534999
Molecular FormulaC24H22F3N2+
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC Name3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)cc1-c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N2/c1-14-7-23(29(5)13-17(14)4)22-11-21(15(2)6-16(22)3)19-8-18(12-28)9-20(10-19)24(25,26)27/h6-11,13H,1-5H3/q+1/i1D3,2D3,4D3
InChIKeyPKBHYVMGFNSIKC-FZGWONOOSA-N
XLogP5.97
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.50
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 172534880
3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile
CID 165437703
4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
CID 166043921
4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 172534755
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
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
4-[2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]-2-[5-(4-isocyanophenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 171723722
trimethyl-[1-methyl-6-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 172534984
1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 155773454
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 169309125

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile (CID 172534999) is 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]2C)cc1-c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is PKBHYVMGFNSIKC-FZGWONOOSA-N. The full InChI is InChI=1S/C24H22F3N2/c1-14-7-23(29(5)13-17(14)4)22-11-21(15(2)6-16(22)3)19-8-18(12-28)9-20(10-19)24(25,26)27/h6-11,13H,1-5H3/q+1/i1D3,2D3,4D3.
What are the key properties of 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile?
3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 404.50 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172534999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).