2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole

C22H25N4+ — CID 159566360

IUPAC2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole
SMILES[2H]C([2H])([2H])c1nc2n(C)c(-c3cccc(-c4ccc(C)cc4C)[n+]3C)cn2c1C
InChIInChI=1S/C22H25N4/c1-14-10-11-18(15(2)12-14)19-8-7-9-20(24(19)5)21-13-26-17(4)16(3)23-22(26)25(21)6/h7-13H,1-6H3/q+1/i3D3
InChIKeyXCPFMXVTMMBULY-HPRDVNIFSA-N
MW348.49 g/mol
LogP4.06
Rot. Bonds3

About 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole

2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole (PubChem CID 159566360) has the molecular formula C22H25N4+ and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole.

Molecular Properties

Compound Name2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole
PubChem CID159566360
Molecular FormulaC22H25N4+
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole
SMILES[2H]C([2H])([2H])c1nc2n(C)c(-c3cccc(-c4ccc(C)cc4C)[n+]3C)cn2c1C
InChIInChI=1S/C22H25N4/c1-14-10-11-18(15(2)12-14)19-8-7-9-20(24(19)5)21-13-26-17(4)16(3)23-22(26)25(21)6/h7-13H,1-6H3/q+1/i3D3
InChIKeyXCPFMXVTMMBULY-HPRDVNIFSA-N
XLogP4.06
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-dimethyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole;6-[6-(1,4-dimethylpyridin-1-ium-2-yl)-1,3,5-trimethylpyridin-1-ium-2-yl]-2,3,7-trimethylimidazo[1,2-a]imidazole;6-[6-(1,5-dimethylpyridin-1-ium-2-yl)-1,3,5-trimethylpyridin-1-ium-2-yl]-2,3,7-trimethylimidazo[1,2-a]imidazole;2,3,7-trimethyl-6-[1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]imidazo[1,2-a]imidazole
CID 159780360
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium)
CID 163681310
3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
CID 140944490
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159222776
1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium);2-(2,6-dimethylphenyl)-1,6-dimethylpyridin-1-ium
CID 158650265
1,2-dimethyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,3-dimethylphenyl)-1,6-dimethylpyridin-1-ium;2-(2,4-dimethylphenyl)-1,6-dimethylpyridin-1-ium;bis(2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium)
CID 158794578
2-[1,3-dimethyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
CID 157255805
2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
CID 157255806
6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium
CID 158020080
2-(2,4-dimethylphenyl)-1-methylpyrazin-1-ium
CID 171746802
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
1-[3-(2,4-dimethylphenyl)phenyl]-2,4-dimethylbenzene
CID 90996196

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole?
The IUPAC name of 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole (CID 159566360) is 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole.
What is the SMILES notation for 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole?
The canonical SMILES for 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole is [2H]C([2H])([2H])c1nc2n(C)c(-c3cccc(-c4ccc(C)cc4C)[n+]3C)cn2c1C.
What is the InChIKey of 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole?
The InChIKey is XCPFMXVTMMBULY-HPRDVNIFSA-N. The full InChI is InChI=1S/C22H25N4/c1-14-10-11-18(15(2)12-14)19-8-7-9-20(24(19)5)21-13-26-17(4)16(3)23-22(26)25(21)6/h7-13H,1-6H3/q+1/i3D3.
What are the key properties of 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole?
2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole has a molecular weight of 348.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole is sourced from PubChem (CID 159566360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).