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

C25H27N5+2 — CID 157255805

IUPAC2-[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
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C([2H])([2H])[2H])cc(C)c(-c3cn4c5ccccc5nc4n3C)[n+]2C)c1
InChIInChI=1S/C25H27N5/c1-16-11-12-27(4)21(13-16)23-17(2)14-18(3)24(29(23)6)22-15-30-20-10-8-7-9-19(20)26-25(30)28(22)5/h7-15H,1-6H3/q+2/i1D3,2D3
InChIKeyXDHAQBQXQJJMAI-WFGJKAKNSA-N
MW403.56 g/mol
LogP3.73
Rot. Bonds4

About 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

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 (PubChem CID 157255805) has the molecular formula C25H27N5+2 and a molecular weight of 403.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157255805
Molecular FormulaC25H27N5+2
Molecular Weight403.56 g/mol
Exact Mass403.26
IUPAC Name2-[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
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C([2H])([2H])[2H])cc(C)c(-c3cn4c5ccccc5nc4n3C)[n+]2C)c1
InChIInChI=1S/C25H27N5/c1-16-11-12-27(4)21(13-16)23-17(2)14-18(3)24(29(23)6)22-15-30-20-10-8-7-9-19(20)26-25(30)28(22)5/h7-15H,1-6H3/q+2/i1D3,2D3
InChIKeyXDHAQBQXQJJMAI-WFGJKAKNSA-N
XLogP3.73
TPSA29.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 53.73
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-[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
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
3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
CID 140944490
2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole
CID 157292294
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473688
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole
CID 159566360
6-[1,4-dimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]-2,3,5,7-tetramethylimidazo[1,2-a]imidazole
CID 140944313
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944
7-methyl-6-[1,3,5-trimethyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]imidazo[1,2-a]imidazole
CID 140944429
2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 158754287
2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium
CID 157292293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C([2H])([2H])[2H])cc(C)c(-c3cn4c5ccccc5nc4n3C)[n+]2C)c1.
What is the InChIKey of 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?
The InChIKey is XDHAQBQXQJJMAI-WFGJKAKNSA-N. The full InChI is InChI=1S/C25H27N5/c1-16-11-12-27(4)21(13-16)23-17(2)14-18(3)24(29(23)6)22-15-30-20-10-8-7-9-19(20)26-25(30)28(22)5/h7-15H,1-6H3/q+2/i1D3,2D3.
What are the key properties of 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?
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 has a molecular weight of 403.56 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157255805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).