2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide

C14H18N2O2 — CID 2270203

IUPAC2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide
SMILESCCC1(CC)N([O-])C(C)=C(c2ccccc2)[N+]1=O
InChIInChI=1S/C14H18N2O2/c1-4-14(5-2)15(17)11(3)13(16(14)18)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyPDRVEKDWFVHSDM-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.48
Rot. Bonds3

About 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide

2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide (PubChem CID 2270203) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide.

Molecular Properties

Compound Name2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide
PubChem CID2270203
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide
SMILESCCC1(CC)N([O-])C(C)=C(c2ccccc2)[N+]1=O
InChIInChI=1S/C14H18N2O2/c1-4-14(5-2)15(17)11(3)13(16(14)18)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKeyPDRVEKDWFVHSDM-UHFFFAOYSA-N
XLogP3.48
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.48
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 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
The IUPAC name of 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide (CID 2270203) is 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide.
What is the SMILES notation for 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
The canonical SMILES for 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide is CCC1(CC)N([O-])C(C)=C(c2ccccc2)[N+]1=O.
What is the InChIKey of 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
The InChIKey is PDRVEKDWFVHSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-14(5-2)15(17)11(3)13(16(14)18)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3.
What are the key properties of 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide?
2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide has a molecular weight of 246.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-methyl-3-oxido-5-phenylimidazol-1-ium 1-oxide is sourced from PubChem (CID 2270203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).