1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol

C6H13N2O+ — CID 132969774

IUPAC1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol
SMILESCC[N+]1=CN(C)C(O)C1
InChIInChI=1S/C6H13N2O/c1-3-8-4-6(9)7(2)5-8/h5-6,9H,3-4H2,1-2H3/q+1
InChIKeyXYCNWAIRWKUQPG-UHFFFAOYSA-N
MW129.18 g/mol
LogP-0.69
Rot. Bonds1

About 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol

1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol (PubChem CID 132969774) has the molecular formula C6H13N2O+ and a molecular weight of 129.18 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol.

Molecular Properties

Compound Name1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol
PubChem CID132969774
Molecular FormulaC6H13N2O+
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol
SMILESCC[N+]1=CN(C)C(O)C1
InChIInChI=1S/C6H13N2O/c1-3-8-4-6(9)7(2)5-8/h5-6,9H,3-4H2,1-2H3/q+1
InChIKeyXYCNWAIRWKUQPG-UHFFFAOYSA-N
XLogP-0.69
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 5-0.69
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 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol?
The IUPAC name of 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol (CID 132969774) is 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol.
What is the SMILES notation for 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol?
The canonical SMILES for 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol is CC[N+]1=CN(C)C(O)C1.
What is the InChIKey of 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol?
The InChIKey is XYCNWAIRWKUQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O/c1-3-8-4-6(9)7(2)5-8/h5-6,9H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol?
1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol has a molecular weight of 129.18 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4,5-dihydroimidazol-1-ium-4-ol is sourced from PubChem (CID 132969774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).