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

C12H16N2O — CID 870960

IUPAC3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCN1C[N+]([O-])=C(c2ccccc2)C1(C)C
InChIInChI=1S/C12H16N2O/c1-12(2)11(14(15)9-13(12)3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyIGOXBTYEPVQGKZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.67
Rot. Bonds1

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

3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (PubChem CID 870960) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
PubChem CID870960
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium
SMILESCN1C[N+]([O-])=C(c2ccccc2)C1(C)C
InChIInChI=1S/C12H16N2O/c1-12(2)11(14(15)9-13(12)3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyIGOXBTYEPVQGKZ-UHFFFAOYSA-N
XLogP1.67
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The IUPAC name of 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium (CID 870960) is 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium.
What is the SMILES notation for 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The canonical SMILES for 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is CN1C[N+]([O-])=C(c2ccccc2)C1(C)C.
What is the InChIKey of 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
The InChIKey is IGOXBTYEPVQGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-12(2)11(14(15)9-13(12)3)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium?
3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium has a molecular weight of 204.27 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium is sourced from PubChem (CID 870960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).