2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium

C13H18N2O — CID 547459

IUPAC2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium
SMILESCC1(C)NC(C)(C)[N+]([O-])=C1c1ccccc1
InChIInChI=1S/C13H18N2O/c1-12(2)11(10-8-6-5-7-9-10)15(16)13(3,4)14-12/h5-9,14H,1-4H3
InChIKeyMKVKTHRIRASRAE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.10
Rot. Bonds1

About 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium

2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium (PubChem CID 547459) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium
PubChem CID547459
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium
SMILESCC1(C)NC(C)(C)[N+]([O-])=C1c1ccccc1
InChIInChI=1S/C13H18N2O/c1-12(2)11(10-8-6-5-7-9-10)15(16)13(3,4)14-12/h5-9,14H,1-4H3
InChIKeyMKVKTHRIRASRAE-UHFFFAOYSA-N
XLogP2.10
TPSA38.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.10
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

2,2,5,5-Tetramethyl-4-(4-methylphenyl)-2,5-dihydro-1H-imidazol-1-ol 3-oxide
CID 589469
1H-Imidazole, 2,5-dihydro-1-hydroxy-5,5-dimethyl-4-phenyl-, 3-oxide
CID 796149
2-Ethyl-4-(4-fluoro-phenyl)-2,5,5-trimethyl-3-oxy-2,5-dihydro-imidazol-1-ol
CID 2917114
2-isobutyl-2-methyl-5-phenyl-2,3-dihydro-4H-imidazole-4-thione
CID 6621596
2,2-diethyl-5-phenyl-2,3-dihydro-4H-imidazole-4-thione
CID 16188074
2-Hydroxyamino-2-methyl-1-phenyl-propan-1-one oxime
CID 5392395
2,2,5,5-Tetramethyl-4-phenyl-1-imidazolidinol 3-oxide
CID 378672
1,5,5-trimethyl-4-phenyl-2,5-dihydro-1H-imidazole 3-oxide
CID 870960
AJ-292/40413443
CID 3658422
5,5-dimethyl-2-phenyl-1-pyrroline-N-oxide
CID 124368
1-[4-(4-fluorophenyl)-1-hydroxy-2,5,5-trimethyl-3-oxido-2,5-dihydro-1H-imidazol-2-yl]ethanone oxime
CID 9567364
1-hydroxy-2,2,5-trimethyl-4-phenyl-2,5-dihydro-1H-imidazole 3-oxide
CID 3151815

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium?
The IUPAC name of 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium (CID 547459) is 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium.
What is the SMILES notation for 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium?
The canonical SMILES for 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium is CC1(C)NC(C)(C)[N+]([O-])=C1c1ccccc1.
What is the InChIKey of 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium?
The InChIKey is MKVKTHRIRASRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-12(2)11(10-8-6-5-7-9-10)15(16)13(3,4)14-12/h5-9,14H,1-4H3.
What are the key properties of 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium?
2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium has a molecular weight of 218.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-3-oxido-4-phenyl-1H-imidazol-3-ium is sourced from PubChem (CID 547459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).