1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium

C16H17N2+ — CID 102032328

IUPAC1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
SMILESCc1cccc(-c2n(C)c3ccccc3[n+]2C)c1
InChIInChI=1S/C16H17N2/c1-12-7-6-8-13(11-12)16-17(2)14-9-4-5-10-15(14)18(16)3/h4-11H,1-3H3/q+1
InChIKeyITFDBPWQOUHYFZ-UHFFFAOYSA-N
MW237.33 g/mol
LogP2.98
Rot. Bonds1

About 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium

1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium (PubChem CID 102032328) has the molecular formula C16H17N2+ and a molecular weight of 237.33 g/mol. Its IUPAC name is 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
PubChem CID102032328
Molecular FormulaC16H17N2+
Molecular Weight237.33 g/mol
Exact Mass237.14
IUPAC Name1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium
SMILESCc1cccc(-c2n(C)c3ccccc3[n+]2C)c1
InChIInChI=1S/C16H17N2/c1-12-7-6-8-13(11-12)16-17(2)14-9-4-5-10-15(14)18(16)3/h4-11H,1-3H3/q+1
InChIKeyITFDBPWQOUHYFZ-UHFFFAOYSA-N
XLogP2.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.98
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

1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
1,3-dimethyl-2-(1-phenylpyridin-1-ium-4-yl)benzimidazol-3-ium ditetrafluoroborate
CID 164517982
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
CID 176787802
1-(2,6-dimethylphenyl)-2-(3-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 170660590
1,3-dimethyl-2-(3-methylthiophen-2-yl)benzimidazol-3-ium iodide
CID 10666827
2-(2,5-dimethylphenyl)-1,3,5-trimethylbenzimidazol-1-ium
CID 158178011
[4-[4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-3-methylphenyl]-3,5-dimethylphenyl]-trimethylsilane
CID 176787499
2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium
CID 176787504
1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
CID 176787861
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
ethene;1-methyl-3-phenylbenzene
CID 142622149

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium?
The IUPAC name of 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium (CID 102032328) is 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium?
The canonical SMILES for 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium is Cc1cccc(-c2n(C)c3ccccc3[n+]2C)c1.
What is the InChIKey of 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium?
The InChIKey is ITFDBPWQOUHYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2/c1-12-7-6-8-13(11-12)16-17(2)14-9-4-5-10-15(14)18(16)3/h4-11H,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium?
1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium has a molecular weight of 237.33 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(3-methylphenyl)benzimidazol-3-ium is sourced from PubChem (CID 102032328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).