1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium

C22H20FN2+ — CID 170660590

IUPAC1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cccc(C)c1-n1c(-c2cccc(F)c2)[n+](C)c2ccccc21
InChIInChI=1S/C22H20FN2/c1-15-8-6-9-16(2)21(15)25-20-13-5-4-12-19(20)24(3)22(25)17-10-7-11-18(23)14-17/h4-14H,1-3H3/q+1
InChIKeyQIUKHRWBLVSSOD-UHFFFAOYSA-N
MW331.41 g/mol
LogP4.88
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium

1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium (PubChem CID 170660590) has the molecular formula C22H20FN2+ and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
PubChem CID170660590
Molecular FormulaC22H20FN2+
Molecular Weight331.41 g/mol
Exact Mass331.16
IUPAC Name1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
SMILESCc1cccc(C)c1-n1c(-c2cccc(F)c2)[n+](C)c2ccccc21
InChIInChI=1S/C22H20FN2/c1-15-8-6-9-16(2)21(15)25-20-13-5-4-12-19(20)24(3)22(25)17-10-7-11-18(23)14-17/h4-14H,1-3H3/q+1
InChIKeyQIUKHRWBLVSSOD-UHFFFAOYSA-N
XLogP4.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
CID 140847283
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
CID 102032328
2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
1-(2,6-dimethylphenyl)-2-[1-[1-(2,6-dimethylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-1-[2-methyl-3-(2-methylphenyl)phenyl]ethyl]-3-methylbenzimidazol-3-ium
CID 153276009
2-fluoro-1-(3-fluorophenyl)-3-methylbenzene
CID 46313946
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium (CID 170660590) is 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium is Cc1cccc(C)c1-n1c(-c2cccc(F)c2)[n+](C)c2ccccc21.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium?
The InChIKey is QIUKHRWBLVSSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN2/c1-15-8-6-9-16(2)21(15)25-20-13-5-4-12-19(20)24(3)22(25)17-10-7-11-18(23)14-17/h4-14H,1-3H3/q+1.
What are the key properties of 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium?
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium has a molecular weight of 331.41 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 170660590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).