2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium

C7H12N2O2 — CID 5053557

IUPAC2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium
SMILESCCc1n(O)c(C)c(C)[n+]1[O-]
InChIInChI=1S/C7H12N2O2/c1-4-7-8(10)5(2)6(3)9(7)11/h10H,4H2,1-3H3
InChIKeyAOZAMXFPZKSBOL-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.54
Rot. Bonds1

About 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium

2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium (PubChem CID 5053557) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium.

Molecular Properties

Compound Name2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium
PubChem CID5053557
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium
SMILESCCc1n(O)c(C)c(C)[n+]1[O-]
InChIInChI=1S/C7H12N2O2/c1-4-7-8(10)5(2)6(3)9(7)11/h10H,4H2,1-3H3
InChIKeyAOZAMXFPZKSBOL-UHFFFAOYSA-N
XLogP0.54
TPSA52.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium?
The IUPAC name of 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium (CID 5053557) is 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium.
What is the SMILES notation for 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium?
The canonical SMILES for 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium is CCc1n(O)c(C)c(C)[n+]1[O-].
What is the InChIKey of 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium?
The InChIKey is AOZAMXFPZKSBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-4-7-8(10)5(2)6(3)9(7)11/h10H,4H2,1-3H3.
What are the key properties of 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium?
2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium has a molecular weight of 156.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hydroxy-4,5-dimethyl-3-oxidoimidazol-3-ium is sourced from PubChem (CID 5053557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).