1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide

C23H22N2 — CID 139043177

IUPAC1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)[c-]n2Cc1ccccc1
InChIInChI=1S/C23H22N2/c1-18-13-22-23(14-19(18)2)25(16-21-11-7-4-8-12-21)17-24(22)15-20-9-5-3-6-10-20/h3-14H,15-16H2,1-2H3
InChIKeyPOVNWRFIBFKURT-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.44
Rot. Bonds4

About 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide

1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide (PubChem CID 139043177) has the molecular formula C23H22N2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide.

Molecular Properties

Compound Name1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide
PubChem CID139043177
Molecular FormulaC23H22N2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC Name1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)[c-]n2Cc1ccccc1
InChIInChI=1S/C23H22N2/c1-18-13-22-23(14-19(18)2)25(16-21-11-7-4-8-12-21)17-24(22)15-20-9-5-3-6-10-20/h3-14H,15-16H2,1-2H3
InChIKeyPOVNWRFIBFKURT-UHFFFAOYSA-N
XLogP4.44
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide
CID 44888953
1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
CID 45051086
1-benzyl-3,4-dimethylquinolin-1-ium perchlorate
CID 12764673
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3420055
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(4-hydroxy-3,5-dimethylphenyl)ethanone;hydrobromide
CID 22930586
1-benzyl-5,6-dimethyl-2-(trifluoromethyl)benzimidazole
CID 162534871
1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium
CID 22044317
1-benzyl-2-chloro-4-methylpyrrole
CID 139840309
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-benzyl-2,5-dimethylpyrrole;ethane
CID 142383024
1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
1-benzyl-6-chloro-2-methylindole
CID 121404424

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide?
The IUPAC name of 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide (CID 139043177) is 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide.
What is the SMILES notation for 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide?
The canonical SMILES for 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide is Cc1cc2c(cc1C)[n+](Cc1ccccc1)[c-]n2Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide?
The InChIKey is POVNWRFIBFKURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2/c1-18-13-22-23(14-19(18)2)25(16-21-11-7-4-8-12-21)17-24(22)15-20-9-5-3-6-10-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide?
1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide has a molecular weight of 326.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide is sourced from PubChem (CID 139043177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).