1-butyl-3-methylimidazol-3-ium acetate

C10H18N2O2 — CID 15953398

IUPAC1-butyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2.C2H4O2/c1-3-4-5-10-7-6-9(2)8-10;1-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyBSKSXTBYXTZWFI-UHFFFAOYSA-M
MW198.27 g/mol
LogP-0.13
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium acetate

1-butyl-3-methylimidazol-3-ium acetate (PubChem CID 15953398) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium acetate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium acetate
PubChem CID15953398
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-butyl-3-methylimidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2.C2H4O2/c1-3-4-5-10-7-6-9(2)8-10;1-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyBSKSXTBYXTZWFI-UHFFFAOYSA-M
XLogP-0.13
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.13
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 acetate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium acetate (CID 15953398) is 1-butyl-3-methylimidazol-3-ium acetate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium acetate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium acetate is CC(=O)[O-].CCCCn1cc[n+](C)c1.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium acetate?
The InChIKey is BSKSXTBYXTZWFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C2H4O2/c1-3-4-5-10-7-6-9(2)8-10;1-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium acetate?
1-butyl-3-methylimidazol-3-ium acetate has a molecular weight of 198.27 g/mol, XLogP of -0.13, 3 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 acetate is sourced from PubChem (CID 15953398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).