2-butyl-3-methyl-1H-imidazol-3-ium acetate

C10H18N2O2 — CID 66628604

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCc1[nH]cc[n+]1C
InChIInChI=1S/C8H14N2.C2H4O2/c1-3-4-5-8-9-6-7-10(8)2;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyGOTYKVMVNCGYQG-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.06
Rot. Bonds3

About 2-butyl-3-methyl-1H-imidazol-3-ium acetate

2-butyl-3-methyl-1H-imidazol-3-ium acetate (PubChem CID 66628604) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium acetate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium acetate
PubChem CID66628604
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CCCCc1[nH]cc[n+]1C
InChIInChI=1S/C8H14N2.C2H4O2/c1-3-4-5-8-9-6-7-10(8)2;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyGOTYKVMVNCGYQG-UHFFFAOYSA-N
XLogP-0.06
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-butyl-3-methyl-1H-imidazol-3-ium acetate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium acetate (CID 66628604) is 2-butyl-3-methyl-1H-imidazol-3-ium acetate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium acetate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium acetate is CC(=O)[O-].CCCCc1[nH]cc[n+]1C.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium acetate?
The InChIKey is GOTYKVMVNCGYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C2H4O2/c1-3-4-5-8-9-6-7-10(8)2;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium acetate?
2-butyl-3-methyl-1H-imidazol-3-ium acetate has a molecular weight of 198.27 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium acetate is sourced from PubChem (CID 66628604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).