4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium

C13H16N2O — CID 11148640

IUPAC4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium
SMILESCc1c(C)[n+]([O-])cn1CCc1ccccc1
InChIInChI=1S/C13H16N2O/c1-11-12(2)15(16)10-14(11)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyDNCCHZOKBJGUIO-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.98
Rot. Bonds3

About 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium

4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium (PubChem CID 11148640) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium.

Molecular Properties

Compound Name4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium
PubChem CID11148640
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium
SMILESCc1c(C)[n+]([O-])cn1CCc1ccccc1
InChIInChI=1S/C13H16N2O/c1-11-12(2)15(16)10-14(11)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChIKeyDNCCHZOKBJGUIO-UHFFFAOYSA-N
XLogP1.98
TPSA31.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium?
The IUPAC name of 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium (CID 11148640) is 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium.
What is the SMILES notation for 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium?
The canonical SMILES for 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium is Cc1c(C)[n+]([O-])cn1CCc1ccccc1.
What is the InChIKey of 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium?
The InChIKey is DNCCHZOKBJGUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-11-12(2)15(16)10-14(11)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium?
4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium has a molecular weight of 216.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-oxido-3-(2-phenylethyl)imidazol-1-ium is sourced from PubChem (CID 11148640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).