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

C11H20N2O3 — CID 2734253

IUPAC1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
SMILESCCCCn1cc[n+](C)c1.C[C@H](O)C(=O)[O-]
InChIInChI=1S/C8H15N2.C3H6O3/c1-3-4-5-10-7-6-9(2)8-10;1-2(4)3(5)6/h6-8H,3-5H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKeyCYFFKUDZLZREEX-WNQIDUERSA-M
MW228.29 g/mol
LogP-0.77
Rot. Bonds4

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

1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate (PubChem CID 2734253) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
PubChem CID2734253
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate
SMILESCCCCn1cc[n+](C)c1.C[C@H](O)C(=O)[O-]
InChIInChI=1S/C8H15N2.C3H6O3/c1-3-4-5-10-7-6-9(2)8-10;1-2(4)3(5)6/h6-8H,3-5H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKeyCYFFKUDZLZREEX-WNQIDUERSA-M
XLogP-0.77
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.77
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
ethyl 3-(1H-imidazol-1-yl)propanoate
CID 11845203
1-(7-Carboxy-7-hydroxyheptyl)imidazole hydrochloride
CID 12870431
1-Ethyl-3-methylimidazolium L-(+)-lactate
CID 2734252
1-Butyl-3-methylimidazolium Acetate
CID 15953398
Formic acid, compd. with alpha-methyl-1H-imidazole-1-ethanol (1:1)
CID 109232
1-Butyl-3-methylimidazolium bicarbonate
CID 11159959
4-(3-Methylimidazol-3-ium-1-yl)butan-2-ol
CID 16062602
3-(3-Methylimidazol-3-ium-1-yl)propane-1,2-diol
CID 24851222
1-Ethyl-3-methylimidazolium propionate
CID 25056655
1-Butyl-3-methylimidazolium propionate
CID 25056657
(1-Butyl-3-methylimidazol-3-ium-2-yl) acetate
CID 57475902

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate (CID 2734253) is 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate is CCCCn1cc[n+](C)c1.C[C@H](O)C(=O)[O-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
The InChIKey is CYFFKUDZLZREEX-WNQIDUERSA-M. The full InChI is InChI=1S/C8H15N2.C3H6O3/c1-3-4-5-10-7-6-9(2)8-10;1-2(4)3(5)6/h6-8H,3-5H2,1-2H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate?
1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate has a molecular weight of 228.29 g/mol, XLogP of -0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;(2S)-2-hydroxypropanoate is sourced from PubChem (CID 2734253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).