2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide

C13H16N2O2 — CID 2887798

IUPAC2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide
SMILESCCC1(C)N([O-])C(C)=C(c2ccccc2)[N+]1=O
InChIInChI=1S/C13H16N2O2/c1-4-13(3)14(16)10(2)12(15(13)17)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyRFRPZHVXVBVCNC-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.09
Rot. Bonds2

About 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide

2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide (PubChem CID 2887798) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide.

Molecular Properties

Compound Name2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide
PubChem CID2887798
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide
SMILESCCC1(C)N([O-])C(C)=C(c2ccccc2)[N+]1=O
InChIInChI=1S/C13H16N2O2/c1-4-13(3)14(16)10(2)12(15(13)17)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyRFRPZHVXVBVCNC-UHFFFAOYSA-N
XLogP3.09
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
The IUPAC name of 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide (CID 2887798) is 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide.
What is the SMILES notation for 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
The canonical SMILES for 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide is CCC1(C)N([O-])C(C)=C(c2ccccc2)[N+]1=O.
What is the InChIKey of 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
The InChIKey is RFRPZHVXVBVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-13(3)14(16)10(2)12(15(13)17)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3.
What are the key properties of 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide has a molecular weight of 232.28 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4-dimethyl-3-oxido-5-phenylimidazol-1-ium 1-oxide is sourced from PubChem (CID 2887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).