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

C24H22F6N+ — CID 172534880

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-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-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6N/c1-13-7-22(31(5)12-16(13)4)21-11-20(14(2)6-15(21)3)17-8-18(23(25,26)27)10-19(9-17)24(28,29)30/h6-12H,1-5H3/q+1/i1D3,2D3,4D3
InChIKeyMCYCGXSGCISJAI-FZGWONOOSA-N
MW447.49 g/mol
LogP7.12
Rot. Bonds5

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

2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 172534880) has the molecular formula C24H22F6N+ and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID172534880
Molecular FormulaC24H22F6N+
Molecular Weight447.49 g/mol
Exact Mass447.22
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-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-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6N/c1-13-7-22(31(5)12-16(13)4)21-11-20(14(2)6-15(21)3)17-8-18(23(25,26)27)10-19(9-17)24(28,29)30/h6-12H,1-5H3/q+1/i1D3,2D3,4D3
InChIKeyMCYCGXSGCISJAI-FZGWONOOSA-N
XLogP7.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
CID 172534999
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
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
2-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium (CID 172534880) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-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-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is MCYCGXSGCISJAI-FZGWONOOSA-N. The full InChI is InChI=1S/C24H22F6N/c1-13-7-22(31(5)12-16(13)4)21-11-20(14(2)6-15(21)3)17-8-18(23(25,26)27)10-19(9-17)24(28,29)30/h6-12H,1-5H3/q+1/i1D3,2D3,4D3.
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 447.49 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 172534880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).