1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate

C9H16N2O3 — CID 2734252

IUPAC1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
SMILESCCn1cc[n+](C)c1.C[C@H](O)C(=O)[O-]
InChIInChI=1S/C6H11N2.C3H6O3/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKeyRJCLZEKYUQKDAL-WNQIDUERSA-M
MW200.24 g/mol
LogP-1.55
Rot. Bonds2

About 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate

1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate (PubChem CID 2734252) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
PubChem CID2734252
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
SMILESCCn1cc[n+](C)c1.C[C@H](O)C(=O)[O-]
InChIInChI=1S/C6H11N2.C3H6O3/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKeyRJCLZEKYUQKDAL-WNQIDUERSA-M
XLogP-1.55
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Imidazolelactic acid
CID 459122
1-Ethyl-3-methylimidazolium acetate
CID 11658353
1-Butyl-3-methylimidazolium Acetate
CID 15953398
1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
CID 86673486
Formic acid, compd. with alpha-methyl-1H-imidazole-1-ethanol (1:1)
CID 109232
2-(3-Methylimidazol-3-ium-1-yl)ethanol;2,2,2-trifluoroacetate
CID 87455733
1H-Imidazolium, 3-butyl-1-methyl-, (2S)-2-hydroxypropanoate (1:1)
CID 2734253
n-Methyl imidazole acetic acid
CID 18354143
2-hydroxypropanoic acid;1H-imidazole
CID 23496819
1-Ethyl-3-methylimidazolium propionate
CID 25056655
1-Ethyl-3-methylimidazolium n-butyrate
CID 25056656
1-Butyl-3-methylimidazolium propionate
CID 25056657

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate (CID 2734252) is 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate is CCn1cc[n+](C)c1.C[C@H](O)C(=O)[O-].
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
The InChIKey is RJCLZEKYUQKDAL-WNQIDUERSA-M. The full InChI is InChI=1S/C6H11N2.C3H6O3/c1-3-8-5-4-7(2)6-8;1-2(4)3(5)6/h4-6H,3H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate has a molecular weight of 200.24 g/mol, XLogP of -1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate is sourced from PubChem (CID 2734252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).