(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol

C11H21N2O+ — CID 102500745

IUPAC(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol
SMILESCCCCn1cc[n+](C[C@@H](C)CO)c1
InChIInChI=1S/C11H21N2O/c1-3-4-5-12-6-7-13(10-12)8-11(2)9-14/h6-7,10-11,14H,3-5,8-9H2,1-2H3/q+1/t11-/m1/s1
InChIKeyMGDQOORHXOWUOW-LLVKDONJSA-N
MW197.30 g/mol
LogP1.20
Rot. Bonds6

About (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol

(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol (PubChem CID 102500745) has the molecular formula C11H21N2O+ and a molecular weight of 197.30 g/mol. Its IUPAC name is (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol
PubChem CID102500745
Molecular FormulaC11H21N2O+
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol
SMILESCCCCn1cc[n+](C[C@@H](C)CO)c1
InChIInChI=1S/C11H21N2O/c1-3-4-5-12-6-7-13(10-12)8-11(2)9-14/h6-7,10-11,14H,3-5,8-9H2,1-2H3/q+1/t11-/m1/s1
InChIKeyMGDQOORHXOWUOW-LLVKDONJSA-N
XLogP1.20
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-butylimidazol-1-ium-1-yl)propan-2-ol;hydrogen sulfate
CID 24805553
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,3-dimethylbutan-2-amine
CID 24806349
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
[2-(3-pentadecylimidazol-1-ium-1-yl)-1-phosphonoethyl]phosphonic acid
CID 71624439
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-butyl-3-[1-(3-butylimidazol-1-ium-1-yl)propan-2-yl]imidazol-1-ium diiodide
CID 87273225
(2S)-1-(3-butylimidazol-1-ium-1-yl)-N,4-dimethylpentan-2-amine chloride
CID 24805556
[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 137349403

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol?
The IUPAC name of (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol (CID 102500745) is (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol.
What is the SMILES notation for (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol?
The canonical SMILES for (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol is CCCCn1cc[n+](C[C@@H](C)CO)c1.
What is the InChIKey of (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol?
The InChIKey is MGDQOORHXOWUOW-LLVKDONJSA-N. The full InChI is InChI=1S/C11H21N2O/c1-3-4-5-12-6-7-13(10-12)8-11(2)9-14/h6-7,10-11,14H,3-5,8-9H2,1-2H3/q+1/t11-/m1/s1.
What are the key properties of (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol?
(2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol has a molecular weight of 197.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-butylimidazol-1-ium-1-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 102500745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).