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

C8H15N2O2+ — CID 58300920

IUPAC1-butyl-3-methylimidazol-3-ium-4,5-diol
SMILESCCCCn1c[n+](C)c(O)c1O
InChIInChI=1S/C8H14N2O2/c1-3-4-5-10-6-9(2)7(11)8(10)12/h6H,3-5H2,1-2H3,(H-,11,12)/p+1
InChIKeyVOUJVXKXAMQOLU-UHFFFAOYSA-O
MW171.22 g/mol
LogP0.52
Rot. Bonds3

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

1-butyl-3-methylimidazol-3-ium-4,5-diol (PubChem CID 58300920) has the molecular formula C8H15N2O2+ and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium-4,5-diol.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium-4,5-diol
PubChem CID58300920
Molecular FormulaC8H15N2O2+
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name1-butyl-3-methylimidazol-3-ium-4,5-diol
SMILESCCCCn1c[n+](C)c(O)c1O
InChIInChI=1S/C8H14N2O2/c1-3-4-5-10-6-9(2)7(11)8(10)12/h6H,3-5H2,1-2H3,(H-,11,12)/p+1
InChIKeyVOUJVXKXAMQOLU-UHFFFAOYSA-O
XLogP0.52
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.52
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-methylimidazol-3-ium-4,5-diol?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium-4,5-diol (CID 58300920) is 1-butyl-3-methylimidazol-3-ium-4,5-diol.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium-4,5-diol?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium-4,5-diol is CCCCn1c[n+](C)c(O)c1O.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium-4,5-diol?
The InChIKey is VOUJVXKXAMQOLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O2/c1-3-4-5-10-6-9(2)7(11)8(10)12/h6H,3-5H2,1-2H3,(H-,11,12)/p+1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium-4,5-diol?
1-butyl-3-methylimidazol-3-ium-4,5-diol has a molecular weight of 171.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium-4,5-diol is sourced from PubChem (CID 58300920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).