3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium

C14H20N2O2 — CID 589469

IUPAC3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-10-6-8-11(9-7-10)12-13(2,3)16(18)14(4,5)15(12)17/h6-9,18H,1-5H3
InChIKeyNATHZAUAVBEFNC-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.51
Rot. Bonds1

About 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium

3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium (PubChem CID 589469) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium.

Molecular Properties

Compound Name3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium
PubChem CID589469
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium
SMILESCc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-10-6-8-11(9-7-10)12-13(2,3)16(18)14(4,5)15(12)17/h6-9,18H,1-5H3
InChIKeyNATHZAUAVBEFNC-UHFFFAOYSA-N
XLogP2.51
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.51
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-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium?
The IUPAC name of 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium (CID 589469) is 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium.
What is the SMILES notation for 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium?
The canonical SMILES for 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium is Cc1ccc(C2=[N+]([O-])C(C)(C)N(O)C2(C)C)cc1.
What is the InChIKey of 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium?
The InChIKey is NATHZAUAVBEFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-6-8-11(9-7-10)12-13(2,3)16(18)14(4,5)15(12)17/h6-9,18H,1-5H3.
What are the key properties of 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium?
3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium has a molecular weight of 248.33 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,4,4-tetramethyl-5-(4-methylphenyl)-1-oxidoimidazol-1-ium is sourced from PubChem (CID 589469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).