2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide

C6H12N2O2 — CID 172677884

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide
SMILESC[n+]1ccn(CCO)c1.[OH-]
InChIInChI=1S/C6H11N2O.H2O/c1-7-2-3-8(6-7)4-5-9;/h2-3,6,9H,4-5H2,1H3;1H2/q+1;/p-1
InChIKeyNQYVOJBXOQOVHE-UHFFFAOYSA-M
MW144.17 g/mol
LogP-0.87
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide

2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide (PubChem CID 172677884) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide
PubChem CID172677884
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide
SMILESC[n+]1ccn(CCO)c1.[OH-]
InChIInChI=1S/C6H11N2O.H2O/c1-7-2-3-8(6-7)4-5-9;/h2-3,6,9H,4-5H2,1H3;1H2/q+1;/p-1
InChIKeyNQYVOJBXOQOVHE-UHFFFAOYSA-M
XLogP-0.87
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.87
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide (CID 172677884) is 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide is C[n+]1ccn(CCO)c1.[OH-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide?
The InChIKey is NQYVOJBXOQOVHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2O.H2O/c1-7-2-3-8(6-7)4-5-9;/h2-3,6,9H,4-5H2,1H3;1H2/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide?
2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide has a molecular weight of 144.17 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanol hydroxide is sourced from PubChem (CID 172677884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).