(5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate

C19H20N2O3 — CID 3092293

IUPAC(5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate
SMILESCC(=O)ON1C(c2ccccc2)[N+]([O-])=C(c2ccccc2)C1(C)C
InChIInChI=1S/C19H20N2O3/c1-14(22)24-21-18(16-12-8-5-9-13-16)20(23)17(19(21,2)3)15-10-6-4-7-11-15/h4-13,18H,1-3H3
InChIKeyZRAMCYVRXQQHPT-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.26
Rot. Bonds3

About (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate

(5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate (PubChem CID 3092293) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate
PubChem CID3092293
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate
SMILESCC(=O)ON1C(c2ccccc2)[N+]([O-])=C(c2ccccc2)C1(C)C
InChIInChI=1S/C19H20N2O3/c1-14(22)24-21-18(16-12-8-5-9-13-16)20(23)17(19(21,2)3)15-10-6-4-7-11-15/h4-13,18H,1-3H3
InChIKeyZRAMCYVRXQQHPT-UHFFFAOYSA-N
XLogP3.26
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol
CID 3235663
5,5-Dimethyl-2,4-diphenyl-3-imidazolin-1-ol
CID 2834164
2-(2-fluorophenyl)-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol
CID 2834174
1-hydroxy-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazole-2-carboxylic acid 3-oxide
CID 2842224
1-Hydroxy-5,5-dimethyl-2,2,4-triphenyl-3-imidazoline
CID 3274563
3-Hydroxy-2-methyl-1-oxido-4,5-diphenyl-2,4-dihydroimidazol-1-ium
CID 390087
1-(acetyloxy)-2-(4-fluorophenyl)-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazole
CID 2834173
1-hydroxy-5,5-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2H-imidazole
CID 2884642
2-(4-fluorophenyl)-2,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazol-1-ol 3-oxide
CID 2888167
4-(4-fluorophenyl)-2,5-dimethyl-2-phenyl-2,5-dihydro-1H-imidazol-1-ol 3-oxide
CID 2917389
2-(4-fluorophenyl)-1-hydroxy-5,5-dimethyl-4-phenyl-2,5-dihydro-1H-imidazol-3-ium-3-olate
CID 5095175
1-hydroxy-5,5-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-imidazol-3-ium-3-olate
CID 46499349

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate?
The IUPAC name of (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate (CID 3092293) is (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate.
What is the SMILES notation for (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate?
The canonical SMILES for (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate is CC(=O)ON1C(c2ccccc2)[N+]([O-])=C(c2ccccc2)C1(C)C.
What is the InChIKey of (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate?
The InChIKey is ZRAMCYVRXQQHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-14(22)24-21-18(16-12-8-5-9-13-16)20(23)17(19(21,2)3)15-10-6-4-7-11-15/h4-13,18H,1-3H3.
What are the key properties of (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate?
(5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate has a molecular weight of 324.38 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxido-2,4-diphenyl-2H-imidazol-3-ium-1-yl) acetate is sourced from PubChem (CID 3092293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).