3-tert-butyl-1H-imidazol-3-ium acetate

C9H16N2O2 — CID 141446058

IUPAC3-tert-butyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CC(C)(C)[n+]1cc[nH]c1
InChIInChI=1S/C7H12N2.C2H4O2/c1-7(2,3)9-5-4-8-6-9;1-2(3)4/h4-6H,1-3H3;1H3,(H,3,4)
InChIKeyDZNBAPWMTNYEFQ-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.19
Rot. Bonds

About 3-tert-butyl-1H-imidazol-3-ium acetate

3-tert-butyl-1H-imidazol-3-ium acetate (PubChem CID 141446058) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-tert-butyl-1H-imidazol-3-ium acetate.

Molecular Properties

Compound Name3-tert-butyl-1H-imidazol-3-ium acetate
PubChem CID141446058
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-tert-butyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CC(C)(C)[n+]1cc[nH]c1
InChIInChI=1S/C7H12N2.C2H4O2/c1-7(2,3)9-5-4-8-6-9;1-2(3)4/h4-6H,1-3H3;1H3,(H,3,4)
InChIKeyDZNBAPWMTNYEFQ-UHFFFAOYSA-N
XLogP-0.19
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.19
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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Related Compounds

3-[3-(1H-imidazol-3-ium-3-yl)-2,4-dimethylpentan-3-yl]-1H-imidazol-3-ium diiodide
CID 68844892
2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium
CID 166514816
1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride
CID 19826131
3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide
CID 68937237
bis(3-(5-methylheptan-3-yl)-1H-imidazol-3-ium);carbonate
CID 175400751
propan-2-ylazanium acetate
CID 22623609
3-methyl-1H-imidazol-3-ium;oxalic acid;chloride
CID 175511811
pentasodium;ethene;pentaacetate
CID 172708449
dimethylsilicon(2+) diacetate
CID 160572514
dihydrogen phosphate;3-methyl-1H-imidazol-3-ium
CID 45376396
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-imidazol-3-ium acetate?
The IUPAC name of 3-tert-butyl-1H-imidazol-3-ium acetate (CID 141446058) is 3-tert-butyl-1H-imidazol-3-ium acetate.
What is the SMILES notation for 3-tert-butyl-1H-imidazol-3-ium acetate?
The canonical SMILES for 3-tert-butyl-1H-imidazol-3-ium acetate is CC(=O)[O-].CC(C)(C)[n+]1cc[nH]c1.
What is the InChIKey of 3-tert-butyl-1H-imidazol-3-ium acetate?
The InChIKey is DZNBAPWMTNYEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H4O2/c1-7(2,3)9-5-4-8-6-9;1-2(3)4/h4-6H,1-3H3;1H3,(H,3,4).
What are the key properties of 3-tert-butyl-1H-imidazol-3-ium acetate?
3-tert-butyl-1H-imidazol-3-ium acetate has a molecular weight of 184.24 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-imidazol-3-ium acetate is sourced from PubChem (CID 141446058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).