1-butyl-3-methylimidazol-3-ium;propanoate

C11H20N2O2 — CID 25056657

IUPAC1-butyl-3-methylimidazol-3-ium;propanoate
SMILESCCC(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2.C3H6O2/c1-3-4-5-10-7-6-9(2)8-10;1-2-3(4)5/h6-8H,3-5H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyBJMHXLGHJQKGNI-UHFFFAOYSA-M
MW212.29 g/mol
LogP0.26
Rot. Bonds4

About 1-butyl-3-methylimidazol-3-ium;propanoate

1-butyl-3-methylimidazol-3-ium;propanoate (PubChem CID 25056657) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;propanoate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;propanoate
PubChem CID25056657
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-butyl-3-methylimidazol-3-ium;propanoate
SMILESCCC(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2.C3H6O2/c1-3-4-5-10-7-6-9(2)8-10;1-2-3(4)5/h6-8H,3-5H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyBJMHXLGHJQKGNI-UHFFFAOYSA-M
XLogP0.26
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.26
H-Bond Donors ≤ 50
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;propanoate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;propanoate (CID 25056657) is 1-butyl-3-methylimidazol-3-ium;propanoate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;propanoate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;propanoate is CCC(=O)[O-].CCCCn1cc[n+](C)c1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;propanoate?
The InChIKey is BJMHXLGHJQKGNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C3H6O2/c1-3-4-5-10-7-6-9(2)8-10;1-2-3(4)5/h6-8H,3-5H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;propanoate?
1-butyl-3-methylimidazol-3-ium;propanoate has a molecular weight of 212.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;propanoate is sourced from PubChem (CID 25056657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).