1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate

C17H20N2O3S — CID 90928563

IUPAC1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C16H17N2.CH4O3S/c1-13-17(2)15-10-6-7-11-16(15)18(13)12-14-8-4-3-5-9-14;1-5(2,3)4/h3-11H,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyODWJZUUJXXKFPH-UHFFFAOYSA-M
MW332.43 g/mol
LogP1.98
Rot. Bonds2

About 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate

1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate (PubChem CID 90928563) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate.

Molecular Properties

Compound Name1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
PubChem CID90928563
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1n(Cc2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C16H17N2.CH4O3S/c1-13-17(2)15-10-6-7-11-16(15)18(13)12-14-8-4-3-5-9-14;1-5(2,3)4/h3-11H,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyODWJZUUJXXKFPH-UHFFFAOYSA-M
XLogP1.98
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-benzyl-2-ethyl-3-oxidobenzimidazol-3-ium
CID 68897536
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
1-methyl-3-[(4-methylphenyl)methyl]-2-(2,4,6-trimethylphenyl)benzimidazol-1-ium
CID 134243459
1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt
CID 90473584
3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
CID 20714947
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
1-benzyl-3-methylquinoxalin-2-one
CID 139051924
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate?
The IUPAC name of 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate (CID 90928563) is 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate.
What is the SMILES notation for 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate?
The canonical SMILES for 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate is CS(=O)(=O)[O-].Cc1n(Cc2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate?
The InChIKey is ODWJZUUJXXKFPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N2.CH4O3S/c1-13-17(2)15-10-6-7-11-16(15)18(13)12-14-8-4-3-5-9-14;1-5(2,3)4/h3-11H,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate?
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate has a molecular weight of 332.43 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate is sourced from PubChem (CID 90928563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).