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

C15H20N2O2 — CID 161168434

IUPAC3-butyl-2-phenyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CCCC[n+]1cc[nH]c1-c1ccccc1
InChIInChI=1S/C13H16N2.C2H4O2/c1-2-3-10-15-11-9-14-13(15)12-7-5-4-6-8-12;1-2(3)4/h4-9,11H,2-3,10H2,1H3;1H3,(H,3,4)
InChIKeyFYDBPRVYORFTIR-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.53
Rot. Bonds4

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

3-butyl-2-phenyl-1H-imidazol-3-ium acetate (PubChem CID 161168434) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-butyl-2-phenyl-1H-imidazol-3-ium acetate.

Molecular Properties

Compound Name3-butyl-2-phenyl-1H-imidazol-3-ium acetate
PubChem CID161168434
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-butyl-2-phenyl-1H-imidazol-3-ium acetate
SMILESCC(=O)[O-].CCCC[n+]1cc[nH]c1-c1ccccc1
InChIInChI=1S/C13H16N2.C2H4O2/c1-2-3-10-15-11-9-14-13(15)12-7-5-4-6-8-12;1-2(3)4/h4-9,11H,2-3,10H2,1H3;1H3,(H,3,4)
InChIKeyFYDBPRVYORFTIR-UHFFFAOYSA-N
XLogP1.53
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.53
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-(2-phenyl-1H-imidazol-3-ium-3-yl)propanoate
CID 3402114
benzene-1,2,3,4,5,6-hexacarboxylate;hexakis(3-ethyl-2-phenyl-1H-imidazol-3-ium)
CID 141137679
3-ethyl-2-phenyl-1H-imidazol-3-ium
CID 15865415
3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium
CID 68630279
butanoate;3-butyl-2-methyl-1H-imidazol-3-ium
CID 141354861
2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
CID 68631413
2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
CID 68719517
2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride
CID 68719516
3-benzyl-2-phenyl-1H-imidazol-3-ium
CID 139534668
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
CID 172758395
2-ethyl-1-hexylpyridin-1-ium acetate
CID 171570105
1-butyl-4-propylpyridin-1-ium acetate
CID 171570431

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-phenyl-1H-imidazol-3-ium acetate?
The IUPAC name of 3-butyl-2-phenyl-1H-imidazol-3-ium acetate (CID 161168434) is 3-butyl-2-phenyl-1H-imidazol-3-ium acetate.
What is the SMILES notation for 3-butyl-2-phenyl-1H-imidazol-3-ium acetate?
The canonical SMILES for 3-butyl-2-phenyl-1H-imidazol-3-ium acetate is CC(=O)[O-].CCCC[n+]1cc[nH]c1-c1ccccc1.
What is the InChIKey of 3-butyl-2-phenyl-1H-imidazol-3-ium acetate?
The InChIKey is FYDBPRVYORFTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.C2H4O2/c1-2-3-10-15-11-9-14-13(15)12-7-5-4-6-8-12;1-2(3)4/h4-9,11H,2-3,10H2,1H3;1H3,(H,3,4).
What are the key properties of 3-butyl-2-phenyl-1H-imidazol-3-ium acetate?
3-butyl-2-phenyl-1H-imidazol-3-ium acetate has a molecular weight of 260.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-phenyl-1H-imidazol-3-ium acetate is sourced from PubChem (CID 161168434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).