2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide

C17H17BrN2O2 — CID 121364258

IUPAC2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide
SMILESBr.Cc1cc(C)cc(-n2c[n+](CC(=O)[O-])c3ccccc32)c1
InChIInChI=1S/C17H16N2O2.BrH/c1-12-7-13(2)9-14(8-12)19-11-18(10-17(20)21)15-5-3-4-6-16(15)19;/h3-9,11H,10H2,1-2H3;1H
InChIKeyZNDVLYVZLCSTLV-UHFFFAOYSA-N
MW361.24 g/mol
LogP1.86
Rot. Bonds3

About 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide

2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide (PubChem CID 121364258) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide
PubChem CID121364258
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide
SMILESBr.Cc1cc(C)cc(-n2c[n+](CC(=O)[O-])c3ccccc32)c1
InChIInChI=1S/C17H16N2O2.BrH/c1-12-7-13(2)9-14(8-12)19-11-18(10-17(20)21)15-5-3-4-6-16(15)19;/h3-9,11H,10H2,1-2H3;1H
InChIKeyZNDVLYVZLCSTLV-UHFFFAOYSA-N
XLogP1.86
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium chloride
CID 139240229
N-(3,5-dimethylphenyl)-2-(3-ethenylbenzimidazol-1-ium-1-yl)acetamide
CID 8856143
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
2-(3-ethenylbenzimidazol-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8856281
1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium
CID 101472301
1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118
2-(3-benzylbenzimidazol-3-ium-1-yl)-N-(3,5-dimethylphenyl)acetamide iodide
CID 45053817
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083
1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium
CID 139240232
2,4-ditert-butyl-6-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethylamino]phenol
CID 102444316
1-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 139240231
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
CID 14067546

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide (CID 121364258) is 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide is Br.Cc1cc(C)cc(-n2c[n+](CC(=O)[O-])c3ccccc32)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide?
The InChIKey is ZNDVLYVZLCSTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.BrH/c1-12-7-13(2)9-14(8-12)19-11-18(10-17(20)21)15-5-3-4-6-16(15)19;/h3-9,11H,10H2,1-2H3;1H.
What are the key properties of 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide?
2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide has a molecular weight of 361.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)benzimidazol-1-ium-1-yl]acetate;hydrobromide is sourced from PubChem (CID 121364258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).