1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium

C23H24N3+ — CID 140847283

IUPAC1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
SMILESCc1cncc(-c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C23H24N3/c1-15-9-8-10-16(2)22(15)26-21-12-7-6-11-20(21)25(5)23(26)19-14-24-13-17(3)18(19)4/h6-14H,1-5H3/q+1
InChIKeyXKQKJPRRHFXXHU-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.75
Rot. Bonds2

About 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium

1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium (PubChem CID 140847283) has the molecular formula C23H24N3+ and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
PubChem CID140847283
Molecular FormulaC23H24N3+
Molecular Weight342.47 g/mol
Exact Mass342.20
IUPAC Name1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium
SMILESCc1cncc(-c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c1C
InChIInChI=1S/C23H24N3/c1-15-9-8-10-16(2)22(15)26-21-12-7-6-11-20(21)25(5)23(26)19-14-24-13-17(3)18(19)4/h6-14H,1-5H3/q+1
InChIKeyXKQKJPRRHFXXHU-UHFFFAOYSA-N
XLogP4.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dimethyl-3-pyridinyl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 140847168
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 170660590
1-methyl-2-(2-methylphenyl)-3-[2-phenyl-4,6-bis(trideuteriomethyl)pyrimidin-5-yl]benzimidazol-1-ium
CID 157185335
8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5,5,7-trimethylindeno[1,2-c]pyridine
CID 123143746
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
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
3-(2,3-dimethylphenyl)-4,5-dimethylpyridine
CID 146588490
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tri(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-[2,4,6-tris(2-deuteriopropan-2-yl)phenyl]benzimidazol-1-ium
CID 158504718
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium (CID 140847283) is 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium is Cc1cncc(-c2n(-c3c(C)cccc3C)c3ccccc3[n+]2C)c1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium?
The InChIKey is XKQKJPRRHFXXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N3/c1-15-9-8-10-16(2)22(15)26-21-12-7-6-11-20(21)25(5)23(26)19-14-24-13-17(3)18(19)4/h6-14H,1-5H3/q+1.
What are the key properties of 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium?
1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium has a molecular weight of 342.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2-(4,5-dimethyl-3-pyridinyl)-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 140847283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).