(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole

C15H18N3+ — CID 58240298

IUPAC(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
SMILESC[C@@H]1N(C)c2ccccc2N1c1cccc[n+]1C
InChIInChI=1S/C15H18N3/c1-12-17(3)13-8-4-5-9-14(13)18(12)15-10-6-7-11-16(15)2/h4-12H,1-3H3/q+1/t12-/m1/s1
InChIKeyQIYSLZRMFOYMMQ-GFCCVEGCSA-N
MW240.33 g/mol
LogP2.44
Rot. Bonds1

About (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole

(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole (PubChem CID 58240298) has the molecular formula C15H18N3+ and a molecular weight of 240.33 g/mol. Its IUPAC name is (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole.

Molecular Properties

Compound Name(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
PubChem CID58240298
Molecular FormulaC15H18N3+
Molecular Weight240.33 g/mol
Exact Mass240.15
IUPAC Name(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
SMILESC[C@@H]1N(C)c2ccccc2N1c1cccc[n+]1C
InChIInChI=1S/C15H18N3/c1-12-17(3)13-8-4-5-9-14(13)18(12)15-10-6-7-11-16(15)2/h4-12H,1-3H3/q+1/t12-/m1/s1
InChIKeyQIYSLZRMFOYMMQ-GFCCVEGCSA-N
XLogP2.44
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.44
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

(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole
CID 123501271
2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
2-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium;(2S)-1,2-dimethyl-3-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-2H-benzimidazole;1-methyl-2-[(2R)-2-methyl-3-(2-methylphenyl)-2H-imidazol-1-yl]pyridin-1-ium;1-methyl-2-[2-methyl-1-(2-methylphenyl)pyrazol-2-ium-3-yl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;(2R)-2-methyl-1-(2-methylphenyl)-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole
CID 160960699
(2S)-1,2-dimethyl-3-(3-methyl-4-pyridinyl)-2H-benzimidazole
CID 118314581
1-methyl-2-(2-methyl-3-phenyl-2H-imidazol-1-yl)pyridin-1-ium
CID 76712040
(2R)-2-methyl-1-(2-methylphenyl)-3-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-2H-benzimidazole
CID 140944487
3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-4-methylquinoline
CID 140917852
11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 162296711
2-[(2R)-3-(2,6-dimethylphenyl)-2-methyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240330
1,2-dimethyl-3-(4-methyl-2,6-diphenylphenyl)-2H-benzimidazole
CID 166657827
1,2-dimethyl-3-propan-2-yl-2H-benzimidazole
CID 160589142
(2R)-1,2-dimethyl-3-[2-(3-methylheptan-3-yl)phenyl]-2H-benzimidazole
CID 134524763

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole?
The IUPAC name of (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole (CID 58240298) is (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole.
What is the SMILES notation for (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole?
The canonical SMILES for (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole is C[C@@H]1N(C)c2ccccc2N1c1cccc[n+]1C.
What is the InChIKey of (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole?
The InChIKey is QIYSLZRMFOYMMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N3/c1-12-17(3)13-8-4-5-9-14(13)18(12)15-10-6-7-11-16(15)2/h4-12H,1-3H3/q+1/t12-/m1/s1.
What are the key properties of (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole?
(2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole has a molecular weight of 240.33 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-dimethyl-3-(1-methylpyridin-1-ium-2-yl)-2H-benzimidazole is sourced from PubChem (CID 58240298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).