(2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium

C13H18N2O2 — CID 6544719

IUPAC(2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium
SMILESCC[C@]1(C)N(O)[C@@H](C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C13H18N2O2/c1-4-13(3)14(16)10(2)12(15(13)17)11-8-6-5-7-9-11/h5-10,16H,4H2,1-3H3/t10-,13+/m0/s1
InChIKeyOYECZEDCTQODBK-GXFFZTMASA-N
MW234.30 g/mol
LogP2.21
Rot. Bonds2

About (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium

(2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium (PubChem CID 6544719) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium.

Molecular Properties

Compound Name(2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium
PubChem CID6544719
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium
SMILESCC[C@]1(C)N(O)[C@@H](C)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C13H18N2O2/c1-4-13(3)14(16)10(2)12(15(13)17)11-8-6-5-7-9-11/h5-10,16H,4H2,1-3H3/t10-,13+/m0/s1
InChIKeyOYECZEDCTQODBK-GXFFZTMASA-N
XLogP2.21
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.21
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 (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium?
The IUPAC name of (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium (CID 6544719) is (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium.
What is the SMILES notation for (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium?
The canonical SMILES for (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium is CC[C@]1(C)N(O)[C@@H](C)C(c2ccccc2)=[N+]1[O-].
What is the InChIKey of (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium?
The InChIKey is OYECZEDCTQODBK-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-13(3)14(16)10(2)12(15(13)17)11-8-6-5-7-9-11/h5-10,16H,4H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium?
(2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium has a molecular weight of 234.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-ethyl-3-hydroxy-2,4-dimethyl-1-oxido-5-phenyl-4H-imidazol-1-ium is sourced from PubChem (CID 6544719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).