ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate

C13H17N2O2+ — CID 3560881

IUPACethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C13H17N2O2/c1-4-17-13(16)9-15-10(2)14(3)11-7-5-6-8-12(11)15/h5-8H,4,9H2,1-3H3/q+1
InChIKeyXYCJBYNQNFLTBL-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.34
Rot. Bonds3

About ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate

ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate (PubChem CID 3560881) has the molecular formula C13H17N2O2+ and a molecular weight of 233.29 g/mol. Its IUPAC name is ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
PubChem CID3560881
Molecular FormulaC13H17N2O2+
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Nameethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
SMILESCCOC(=O)Cn1c(C)[n+](C)c2ccccc21
InChIInChI=1S/C13H17N2O2/c1-4-17-13(16)9-15-10(2)14(3)11-7-5-6-8-12(11)15/h5-8H,4,9H2,1-3H3/q+1
InChIKeyXYCJBYNQNFLTBL-UHFFFAOYSA-N
XLogP1.34
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.34
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

ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate
CID 129230546
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
CID 10566034
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(3-hydroxy-2-oxobenzimidazol-1-yl)acetate
CID 121354507
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
ethyl 2-[2-(methylamino)benzimidazol-1-yl]acetate
CID 10376688
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
ethyl 2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetate
CID 47149271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate?
The IUPAC name of ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate (CID 3560881) is ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate is CCOC(=O)Cn1c(C)[n+](C)c2ccccc21.
What is the InChIKey of ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate?
The InChIKey is XYCJBYNQNFLTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O2/c1-4-17-13(16)9-15-10(2)14(3)11-7-5-6-8-12(11)15/h5-8H,4,9H2,1-3H3/q+1.
What are the key properties of ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate?
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate has a molecular weight of 233.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate is sourced from PubChem (CID 3560881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).