2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride

C8H14ClN2O3+ — CID 175114861

IUPAC2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
SMILESCCOC(C(=O)O)n1cc[n+](C)c1.Cl
InChIInChI=1S/C8H12N2O3.ClH/c1-3-13-7(8(11)12)10-5-4-9(2)6-10;/h4-7H,3H2,1-2H3;1H/p+1
InChIKeyGLHQFWWRNOOBAD-UHFFFAOYSA-O
MW221.66 g/mol
LogP0.35
Rot. Bonds4

About 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride

2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride (PubChem CID 175114861) has the molecular formula C8H14ClN2O3+ and a molecular weight of 221.66 g/mol. Its IUPAC name is 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
PubChem CID175114861
Molecular FormulaC8H14ClN2O3+
Molecular Weight221.66 g/mol
Exact Mass221.07
IUPAC Name2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride
SMILESCCOC(C(=O)O)n1cc[n+](C)c1.Cl
InChIInChI=1S/C8H12N2O3.ClH/c1-3-13-7(8(11)12)10-5-4-9(2)6-10;/h4-7H,3H2,1-2H3;1H/p+1
InChIKeyGLHQFWWRNOOBAD-UHFFFAOYSA-O
XLogP0.35
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175140991
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363
2-ethoxy-2-piperazin-1-ylacetic acid;dihydrochloride
CID 174325240
1-(2-fluoro-1-methoxyethyl)-3-methylimidazol-3-ium
CID 150459177
[amino-(3-methylimidazol-3-ium-1-yl)methyl] hydrogen sulfate
CID 123643432
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
CID 87121443
(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
CID 175029710
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride?
The IUPAC name of 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride (CID 175114861) is 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride is CCOC(C(=O)O)n1cc[n+](C)c1.Cl.
What is the InChIKey of 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride?
The InChIKey is GLHQFWWRNOOBAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2O3.ClH/c1-3-13-7(8(11)12)10-5-4-9(2)6-10;/h4-7H,3H2,1-2H3;1H/p+1.
What are the key properties of 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride?
2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride has a molecular weight of 221.66 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(3-methylimidazol-3-ium-1-yl)acetic acid;hydrochloride is sourced from PubChem (CID 175114861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).