3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole

C23H21N4+ — CID 140944490

IUPAC3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cn3c4ccccc4nc3n2C)cc1-c1ccccc1
InChIInChI=1S/C23H21N4/c1-16-14-25(2)21(13-18(16)17-9-5-4-6-10-17)22-15-27-20-12-8-7-11-19(20)24-23(27)26(22)3/h4-15H,1-3H3/q+1/i1D3
InChIKeyQQBOVGHIDBUGSC-FIBGUPNXSA-N
MW356.47 g/mol
LogP4.29
Rot. Bonds3

About 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole

3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole (PubChem CID 140944490) has the molecular formula C23H21N4+ and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
PubChem CID140944490
Molecular FormulaC23H21N4+
Molecular Weight356.47 g/mol
Exact Mass356.19
IUPAC Name3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cn3c4ccccc4nc3n2C)cc1-c1ccccc1
InChIInChI=1S/C23H21N4/c1-16-14-25(2)21(13-18(16)17-9-5-4-6-10-17)22-15-27-20-12-8-7-11-19(20)24-23(27)26(22)3/h4-15H,1-3H3/q+1/i1D3
InChIKeyQQBOVGHIDBUGSC-FIBGUPNXSA-N
XLogP4.29
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.29
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]-3-methylimidazo[1,2-a]benzimidazole
CID 157255805
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
2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole
CID 157292294
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631
1-methyl-2-[2-methyl-4-(trideuteriomethyl)-3-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 140920522
1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779028
[1,4-dimethyl-6-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 163545923
2-[6-(2,4-dimethylphenyl)-1-methylpyridin-1-ium-2-yl]-1,5-dimethyl-6-(trideuteriomethyl)imidazo[1,2-a]imidazole
CID 159566360
4-tert-butyl-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyrimidin-1-ium
CID 172534851
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920651
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 140920618

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole?
The IUPAC name of 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole (CID 140944490) is 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole.
What is the SMILES notation for 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole?
The canonical SMILES for 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1c[n+](C)c(-c2cn3c4ccccc4nc3n2C)cc1-c1ccccc1.
What is the InChIKey of 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole?
The InChIKey is QQBOVGHIDBUGSC-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H21N4/c1-16-14-25(2)21(13-18(16)17-9-5-4-6-10-17)22-15-27-20-12-8-7-11-19(20)24-23(27)26(22)3/h4-15H,1-3H3/q+1/i1D3.
What are the key properties of 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole?
3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole has a molecular weight of 356.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole is sourced from PubChem (CID 140944490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).