2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide

C10H17BrN2O3 — CID 87366612

IUPAC2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
SMILESCCOCCOC(=O)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C10H17N2O3.BrH/c1-3-14-6-7-15-10(13)8-12-5-4-11(2)9-12;/h4-5,9H,3,6-8H2,1-2H3;1H/q+1;/p-1
InChIKeyPPKZCURHLLCUBI-UHFFFAOYSA-M
MW293.16 g/mol
LogP-3.10
Rot. Bonds6

About 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide

2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide (PubChem CID 87366612) has the molecular formula C10H17BrN2O3 and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide.

Molecular Properties

Compound Name2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
PubChem CID87366612
Molecular FormulaC10H17BrN2O3
Molecular Weight293.16 g/mol
Exact Mass292.04
IUPAC Name2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
SMILESCCOCCOC(=O)Cn1cc[n+](C)c1.[Br-]
InChIInChI=1S/C10H17N2O3.BrH/c1-3-14-6-7-15-10(13)8-12-5-4-11(2)9-12;/h4-5,9H,3,6-8H2,1-2H3;1H/q+1;/p-1
InChIKeyPPKZCURHLLCUBI-UHFFFAOYSA-M
XLogP-3.10
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 5-3.10
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'}

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Related Compounds

2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
2-ethoxyethyl (2R)-2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298679
2-ethoxyethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phenylacetate
CID 90298325
ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
CID 90887667
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate;octyl sulfate
CID 87367245
3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
CID 118645403
1-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
CID 118645085
tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
2-ethoxyethyl 2-(3,5-diiodo-4-oxo-1-pyridinyl)acetate
CID 13306747
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide
CID 101430503

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The IUPAC name of 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide (CID 87366612) is 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide.
What is the SMILES notation for 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The canonical SMILES for 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide is CCOCCOC(=O)Cn1cc[n+](C)c1.[Br-].
What is the InChIKey of 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
The InChIKey is PPKZCURHLLCUBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17N2O3.BrH/c1-3-14-6-7-15-10(13)8-12-5-4-11(2)9-12;/h4-5,9H,3,6-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide?
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide has a molecular weight of 293.16 g/mol, XLogP of -3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide is sourced from PubChem (CID 87366612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).