(2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one

C16H22N2O2 — CID 101412254

IUPAC(2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one
SMILESCN1C(=O)C(Cc2ccccc2)=[N+]([O-])[C@]1(C)C(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-15(2,3)16(4)17(5)14(19)13(18(16)20)11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3/t16-/m1/s1
InChIKeyOFFQOOBXPWPYPY-MRXNPFEDSA-N
MW274.36 g/mol
LogP2.41
Rot. Bonds2

About (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one

(2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one (PubChem CID 101412254) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one.

Molecular Properties

Compound Name(2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one
PubChem CID101412254
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one
SMILESCN1C(=O)C(Cc2ccccc2)=[N+]([O-])[C@]1(C)C(C)(C)C
InChIInChI=1S/C16H22N2O2/c1-15(2,3)16(4)17(5)14(19)13(18(16)20)11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3/t16-/m1/s1
InChIKeyOFFQOOBXPWPYPY-MRXNPFEDSA-N
XLogP2.41
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 90770318
1-benzyl-3-tert-butyl-2,2-dimethylazetidine
CID 563397
2-benzyl-1,3-ditert-butylimidazolidine-4,5-dione
CID 139184480
ethylbenzene;2-methylpropan-2-amine
CID 142271167
phenyl(113C)methylbenzene
CID 11194569
2-[5,5-dimethyl-1-(2-phenylethyl)pyrrolidin-3-yl]ethanol
CID 117018523
2-benzyl-7,7-dimethyl-6,8-dihydroquinolin-5-one;hydrochloride
CID 69040452
(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione
CID 139093059
3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 91105211
2,2-dimethyl-1-(2-phenylethyl)piperidin-3-one
CID 117019112
CID 135021308
CID 135021308
6-benzyl-3-tert-butyl-3H-pyridin-2-one
CID 58949526

Frequently Asked Questions

What is the IUPAC name of (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one?
The IUPAC name of (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one (CID 101412254) is (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one.
What is the SMILES notation for (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one?
The canonical SMILES for (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one is CN1C(=O)C(Cc2ccccc2)=[N+]([O-])[C@]1(C)C(C)(C)C.
What is the InChIKey of (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one?
The InChIKey is OFFQOOBXPWPYPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-15(2,3)16(4)17(5)14(19)13(18(16)20)11-12-9-7-6-8-10-12/h6-10H,11H2,1-5H3/t16-/m1/s1.
What are the key properties of (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one?
(2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one has a molecular weight of 274.36 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-benzyl-2-tert-butyl-2,3-dimethyl-1-oxidoimidazol-1-ium-4-one is sourced from PubChem (CID 101412254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).