2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide

C13H23BrN2O3 — CID 87366943

IUPAC2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide
SMILESCCC(C)OCCOC(=O)Cn1cc[n+](C)c1C.[Br-]
InChIInChI=1S/C13H23N2O3.BrH/c1-5-11(2)17-8-9-18-13(16)10-15-7-6-14(4)12(15)3;/h6-7,11H,5,8-10H2,1-4H3;1H/q+1;/p-1
InChIKeyLRJSLPNCMOETFM-UHFFFAOYSA-M
MW335.24 g/mol
LogP-2.02
Rot. Bonds7

About 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide

2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide (PubChem CID 87366943) has the molecular formula C13H23BrN2O3 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide.

Molecular Properties

Compound Name2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide
PubChem CID87366943
Molecular FormulaC13H23BrN2O3
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC Name2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide
SMILESCCC(C)OCCOC(=O)Cn1cc[n+](C)c1C.[Br-]
InChIInChI=1S/C13H23N2O3.BrH/c1-5-11(2)17-8-9-18-13(16)10-15-7-6-14(4)12(15)3;/h6-7,11H,5,8-10H2,1-4H3;1H/q+1;/p-1
InChIKeyLRJSLPNCMOETFM-UHFFFAOYSA-M
XLogP-2.02
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide?
The IUPAC name of 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide (CID 87366943) is 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide.
What is the SMILES notation for 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide?
The canonical SMILES for 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide is CCC(C)OCCOC(=O)Cn1cc[n+](C)c1C.[Br-].
What is the InChIKey of 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide?
The InChIKey is LRJSLPNCMOETFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N2O3.BrH/c1-5-11(2)17-8-9-18-13(16)10-15-7-6-14(4)12(15)3;/h6-7,11H,5,8-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide?
2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide has a molecular weight of 335.24 g/mol, XLogP of -2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxyethyl 2-(2,3-dimethylimidazol-3-ium-1-yl)acetate bromide is sourced from PubChem (CID 87366943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).