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

C12H16N2O2 — CID 3658422

IUPAC3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCC1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C12H16N2O2/c1-9-13(15)11(12(2,3)14(9)16)10-7-5-4-6-8-10/h4-9,16H,1-3H3
InChIKeyBUAYVMBAEHVRMC-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.82
Rot. Bonds1

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

3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (PubChem CID 3658422) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
PubChem CID3658422
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCC1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C12H16N2O2/c1-9-13(15)11(12(2,3)14(9)16)10-7-5-4-6-8-10/h4-9,16H,1-3H3
InChIKeyBUAYVMBAEHVRMC-UHFFFAOYSA-N
XLogP1.82
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The IUPAC name of 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (CID 3658422) is 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.
What is the SMILES notation for 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The canonical SMILES for 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is CC1N(O)C(C)(C)C(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The InChIKey is BUAYVMBAEHVRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-13(15)11(12(2,3)14(9)16)10-7-5-4-6-8-10/h4-9,16H,1-3H3.
What are the key properties of 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium has a molecular weight of 220.27 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is sourced from PubChem (CID 3658422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).