2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol

C7H13N2O+ — CID 89179036

IUPAC2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol
SMILESCn1c[n+](C)cc1CCO
InChIInChI=1S/C7H13N2O/c1-8-5-7(3-4-10)9(2)6-8/h5-6,10H,3-4H2,1-2H3/q+1
InChIKeyVDGIJSJCCIHQBY-UHFFFAOYSA-N
MW141.19 g/mol
LogP-0.62
Rot. Bonds2

About 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol

2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol (PubChem CID 89179036) has the molecular formula C7H13N2O+ and a molecular weight of 141.19 g/mol. Its IUPAC name is 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol.

Molecular Properties

Compound Name2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol
PubChem CID89179036
Molecular FormulaC7H13N2O+
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol
SMILESCn1c[n+](C)cc1CCO
InChIInChI=1S/C7H13N2O/c1-8-5-7(3-4-10)9(2)6-8/h5-6,10H,3-4H2,1-2H3/q+1
InChIKeyVDGIJSJCCIHQBY-UHFFFAOYSA-N
XLogP-0.62
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 5-0.62
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol?
The IUPAC name of 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol (CID 89179036) is 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol.
What is the SMILES notation for 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol?
The canonical SMILES for 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol is Cn1c[n+](C)cc1CCO.
What is the InChIKey of 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol?
The InChIKey is VDGIJSJCCIHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O/c1-8-5-7(3-4-10)9(2)6-8/h5-6,10H,3-4H2,1-2H3/q+1.
What are the key properties of 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol?
2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol has a molecular weight of 141.19 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylimidazol-1-ium-4-yl)ethanol is sourced from PubChem (CID 89179036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).