3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile

C17H16N3+ — CID 176787802

IUPAC3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C17H16N3/c1-12-8-9-13(11-18)10-14(12)17-19(2)15-6-4-5-7-16(15)20(17)3/h4-10H,1-3H3/q+1
InChIKeyMHKMOSDUBHQDCD-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.85
Rot. Bonds1

About 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile

3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile (PubChem CID 176787802) has the molecular formula C17H16N3+ and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
PubChem CID176787802
Molecular FormulaC17H16N3+
Molecular Weight262.34 g/mol
Exact Mass262.13
IUPAC Name3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C17H16N3/c1-12-8-9-13(11-18)10-14(12)17-19(2)15-6-4-5-7-16(15)20(17)3/h4-10H,1-3H3/q+1
InChIKeyMHKMOSDUBHQDCD-UHFFFAOYSA-N
XLogP2.85
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.85
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

6-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyldibenzofuran-2-carbonitrile
CID 176787538
1,3-dimethyl-2-[2-methyl-3-(2-methylphenyl)phenyl]benzimidazol-3-ium
CID 140920516
4-methyl-3-(1-methylquinolin-1-ium-2-yl)benzonitrile
CID 176787698
2-(2,5-dimethylphenyl)-1,3,5-trimethylbenzimidazol-1-ium
CID 158178011
1,3-dimethyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)benzimidazol-3-ium
CID 176787861
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
[4-[4-(1,3-dimethylbenzimidazol-3-ium-2-yl)-3-methylphenyl]-3,5-dimethylphenyl]-trimethylsilane
CID 176787499
4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225
1,3-dimethyl-2-(3-methylthiophen-2-yl)benzimidazol-3-ium iodide
CID 10666827
3-(5-carbazol-9-ylnaphthalen-1-yl)-4-methylbenzonitrile
CID 122435584
8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 167388134
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile?
The IUPAC name of 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile (CID 176787802) is 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile?
The canonical SMILES for 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1n(C)c2ccccc2[n+]1C.
What is the InChIKey of 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile?
The InChIKey is MHKMOSDUBHQDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N3/c1-12-8-9-13(11-18)10-14(12)17-19(2)15-6-4-5-7-16(15)20(17)3/h4-10H,1-3H3/q+1.
What are the key properties of 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile?
3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile has a molecular weight of 262.34 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylbenzimidazol-3-ium-2-yl)-4-methylbenzonitrile is sourced from PubChem (CID 176787802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).