1-butyl-3-ethylimidazol-1-ium-4,5-diol

C9H17N2O2+ — CID 58300876

IUPAC1-butyl-3-ethylimidazol-1-ium-4,5-diol
SMILESCCCC[n+]1cn(CC)c(O)c1O
InChIInChI=1S/C9H16N2O2/c1-3-5-6-11-7-10(4-2)8(12)9(11)13/h7H,3-6H2,1-2H3,(H-,12,13)/p+1
InChIKeyJUOSHJAWNXDKJL-UHFFFAOYSA-O
MW185.25 g/mol
LogP1.01
Rot. Bonds4

About 1-butyl-3-ethylimidazol-1-ium-4,5-diol

1-butyl-3-ethylimidazol-1-ium-4,5-diol (PubChem CID 58300876) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 1-butyl-3-ethylimidazol-1-ium-4,5-diol.

Molecular Properties

Compound Name1-butyl-3-ethylimidazol-1-ium-4,5-diol
PubChem CID58300876
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name1-butyl-3-ethylimidazol-1-ium-4,5-diol
SMILESCCCC[n+]1cn(CC)c(O)c1O
InChIInChI=1S/C9H16N2O2/c1-3-5-6-11-7-10(4-2)8(12)9(11)13/h7H,3-6H2,1-2H3,(H-,12,13)/p+1
InChIKeyJUOSHJAWNXDKJL-UHFFFAOYSA-O
XLogP1.01
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
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 1-butyl-3-ethylimidazol-1-ium-4,5-diol?
The IUPAC name of 1-butyl-3-ethylimidazol-1-ium-4,5-diol (CID 58300876) is 1-butyl-3-ethylimidazol-1-ium-4,5-diol.
What is the SMILES notation for 1-butyl-3-ethylimidazol-1-ium-4,5-diol?
The canonical SMILES for 1-butyl-3-ethylimidazol-1-ium-4,5-diol is CCCC[n+]1cn(CC)c(O)c1O.
What is the InChIKey of 1-butyl-3-ethylimidazol-1-ium-4,5-diol?
The InChIKey is JUOSHJAWNXDKJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O2/c1-3-5-6-11-7-10(4-2)8(12)9(11)13/h7H,3-6H2,1-2H3,(H-,12,13)/p+1.
What are the key properties of 1-butyl-3-ethylimidazol-1-ium-4,5-diol?
1-butyl-3-ethylimidazol-1-ium-4,5-diol has a molecular weight of 185.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylimidazol-1-ium-4,5-diol is sourced from PubChem (CID 58300876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).