1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone

C14H18N2O3 — CID 12949104

IUPAC1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone
SMILESCC(=O)C1(C)N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C14H18N2O3/c1-10(17)14(4)15(18)12(13(2,3)16(14)19)11-8-6-5-7-9-11/h5-9,19H,1-4H3
InChIKeyNDMDQWJZTUPYRW-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.77
Rot. Bonds2

About 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone

1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone (PubChem CID 12949104) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone
PubChem CID12949104
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone
SMILESCC(=O)C1(C)N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C14H18N2O3/c1-10(17)14(4)15(18)12(13(2,3)16(14)19)11-8-6-5-7-9-11/h5-9,19H,1-4H3
InChIKeyNDMDQWJZTUPYRW-UHFFFAOYSA-N
XLogP1.77
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
4-Hydroxy-3,3-dimethyl-2-(4-methylphenyl)-1,4-diazaspiro[4.5]dec-1-en-6-one 1-oxide
CID 2872147
2-Ethyl-5-(4-fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium
CID 2917114
2,2,5,5-Tetramethyl-4-phenyl-1-imidazolidinol 3-oxide
CID 378672
4-Hydroxy-3,3-dimethyl-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-6-one 1-oxide
CID 3151809
AJ-292/40413443
CID 3658422
1-[4-(4-fluorophenyl)-1-hydroxy-2,5,5-trimethyl-3-oxido-2,5-dihydro-1H-imidazol-2-yl]ethanone oxime
CID 9567364
2,2,5,5-Tetramethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol
CID 589309
4-Phenyl-2,2,5,5-tetramethyl-3-imidazoline-3-oxide-1-oxyl
CID 11413631
1-[5-(4-Fluorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone
CID 2872275
1-hydroxy-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazole-2-carboxylic acid 3-oxide
CID 2842224

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone (CID 12949104) is 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone is CC(=O)C1(C)N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone?
The InChIKey is NDMDQWJZTUPYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(17)14(4)15(18)12(13(2,3)16(14)19)11-8-6-5-7-9-11/h5-9,19H,1-4H3.
What are the key properties of 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone?
1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone has a molecular weight of 262.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenylimidazol-1-ium-2-yl)ethanone is sourced from PubChem (CID 12949104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).