butanoate;3-butyl-2-methyl-1H-imidazol-3-ium

C12H22N2O2 — CID 141354861

IUPACbutanoate;3-butyl-2-methyl-1H-imidazol-3-ium
SMILESCCCC(=O)[O-].CCCC[n+]1cc[nH]c1C
InChIInChI=1S/C8H14N2.C4H8O2/c1-3-4-6-10-7-5-9-8(10)2;1-2-3-4(5)6/h5,7H,3-4,6H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyYAAAHTPJPGVMSY-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.95
Rot. Bonds5

About butanoate;3-butyl-2-methyl-1H-imidazol-3-ium

butanoate;3-butyl-2-methyl-1H-imidazol-3-ium (PubChem CID 141354861) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is butanoate;3-butyl-2-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namebutanoate;3-butyl-2-methyl-1H-imidazol-3-ium
PubChem CID141354861
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namebutanoate;3-butyl-2-methyl-1H-imidazol-3-ium
SMILESCCCC(=O)[O-].CCCC[n+]1cc[nH]c1C
InChIInChI=1S/C8H14N2.C4H8O2/c1-3-4-6-10-7-5-9-8(10)2;1-2-3-4(5)6/h5,7H,3-4,6H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyYAAAHTPJPGVMSY-UHFFFAOYSA-N
XLogP0.95
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.95
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

bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 171905299
fluoro-dioxido-oxo-λ5-phosphane;bis(3-hexyl-2-methyl-1H-imidazol-3-ium)
CID 157305144
3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
CID 118062745
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877
butanoate;bis(butan-1-ol);titanium(2+)
CID 162313581
2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
trimethoxy-[3-(2-methyl-1H-imidazol-3-ium-3-yl)propyl]silane chloride
CID 141276789
butanoate;ytterbium(2+)
CID 88777454
silver butanoate
CID 14944495

Frequently Asked Questions

What is the IUPAC name of butanoate;3-butyl-2-methyl-1H-imidazol-3-ium?
The IUPAC name of butanoate;3-butyl-2-methyl-1H-imidazol-3-ium (CID 141354861) is butanoate;3-butyl-2-methyl-1H-imidazol-3-ium.
What is the SMILES notation for butanoate;3-butyl-2-methyl-1H-imidazol-3-ium?
The canonical SMILES for butanoate;3-butyl-2-methyl-1H-imidazol-3-ium is CCCC(=O)[O-].CCCC[n+]1cc[nH]c1C.
What is the InChIKey of butanoate;3-butyl-2-methyl-1H-imidazol-3-ium?
The InChIKey is YAAAHTPJPGVMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C4H8O2/c1-3-4-6-10-7-5-9-8(10)2;1-2-3-4(5)6/h5,7H,3-4,6H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoate;3-butyl-2-methyl-1H-imidazol-3-ium?
butanoate;3-butyl-2-methyl-1H-imidazol-3-ium has a molecular weight of 226.32 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;3-butyl-2-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 141354861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).