3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium

C18H22N5+ — CID 160577222

IUPAC3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium
SMILES[2H]C([2H])([2H])c1nc(C)c([N+]2=C(C)C(C)(C)n3c2nc2ccccc23)n1C
InChIInChI=1S/C18H22N5/c1-11-16(21(6)13(3)19-11)22-12(2)18(4,5)23-15-10-8-7-9-14(15)20-17(22)23/h7-10H,1-6H3/q+1/i3D3
InChIKeyCDWGABZDYJHFCS-HPRDVNIFSA-N
MW311.43 g/mol
LogP3.43
Rot. Bonds2

About 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium

3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium (PubChem CID 160577222) has the molecular formula C18H22N5+ and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium.

Molecular Properties

Compound Name3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium
PubChem CID160577222
Molecular FormulaC18H22N5+
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium
SMILES[2H]C([2H])([2H])c1nc(C)c([N+]2=C(C)C(C)(C)n3c2nc2ccccc23)n1C
InChIInChI=1S/C18H22N5/c1-11-16(21(6)13(3)19-11)22-12(2)18(4,5)23-15-10-8-7-9-14(15)20-17(22)23/h7-10H,1-6H3/q+1/i3D3
InChIKeyCDWGABZDYJHFCS-HPRDVNIFSA-N
XLogP3.43
TPSA38.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-3-(2-methylphenyl)-1-(trideuteriomethyl)imidazo[1,2-a]benzimidazol-3-ium
CID 161059492
1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium
CID 140932448
trimethyl-(2-methylbenzimidazol-1-yl)silane
CID 12646875
1,2-dimethylbenzimidazole;formaldehyde;methanol
CID 90743807
2-methylbenzimidazole-1-carbonitrile
CID 10942715
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071527
1-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
CID 123164452
1-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methylbenzimidazole
CID 143688358
1-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169070739
2,3-dimethyl-3-[(1-methylbenzimidazol-2-yl)amino]butan-2-ol
CID 106185170
2-methyl-1-(4-methylpyrimidin-2-yl)benzimidazole
CID 79754202
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium?
The IUPAC name of 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium (CID 160577222) is 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium.
What is the SMILES notation for 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium?
The canonical SMILES for 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium is [2H]C([2H])([2H])c1nc(C)c([N+]2=C(C)C(C)(C)n3c2nc2ccccc23)n1C.
What is the InChIKey of 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium?
The InChIKey is CDWGABZDYJHFCS-HPRDVNIFSA-N. The full InChI is InChI=1S/C18H22N5/c1-11-16(21(6)13(3)19-11)22-12(2)18(4,5)23-15-10-8-7-9-14(15)20-17(22)23/h7-10H,1-6H3/q+1/i3D3.
What are the key properties of 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium?
3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium has a molecular weight of 311.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium is sourced from PubChem (CID 160577222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).