4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium

C16H23N2+ — CID 155603187

IUPAC4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium
SMILESCc1cccc(C)c1-[n+]1cc(C(C)(C)C)n(C)c1
InChIInChI=1S/C16H23N2/c1-12-8-7-9-13(2)15(12)18-10-14(16(3,4)5)17(6)11-18/h7-11H,1-6H3/q+1
InChIKeyHKXNNFSOTXZWDW-UHFFFAOYSA-N
MW243.37 g/mol
LogP3.22
Rot. Bonds1

About 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium

4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium (PubChem CID 155603187) has the molecular formula C16H23N2+ and a molecular weight of 243.37 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium
PubChem CID155603187
Molecular FormulaC16H23N2+
Molecular Weight243.37 g/mol
Exact Mass243.19
IUPAC Name4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium
SMILESCc1cccc(C)c1-[n+]1cc(C(C)(C)C)n(C)c1
InChIInChI=1S/C16H23N2/c1-12-8-7-9-13(2)15(12)18-10-14(16(3,4)5)17(6)11-18/h7-11H,1-6H3/q+1
InChIKeyHKXNNFSOTXZWDW-UHFFFAOYSA-N
XLogP3.22
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylphenyl)imidazo[1,5-a]pyridin-2-ium
CID 102144298
2-tert-butyl-1,4-dimethylindole
CID 121356408
4,5-ditert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-2-one
CID 10470920
N-(2,6-dimethylphenyl)-1,5-dimethylpyrazole-4-sulfonamide
CID 22773725
1-tert-butyl-2-(2-tert-butyl-6-methylphenyl)-3-methylbenzene;ethane
CID 157489586
2-tert-butyl-6-methylphenol
CID 16678
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372
1,3-bis(2,6-dimethylphenyl)-4,6-dimethyl-2H-pyrimidin-3-ium
CID 21342161
2-tert-butyl-6-(2,6-dimethylphenyl)thiopyran-4-one
CID 11747710
2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane
CID 140908098
chloromethane;2-fluoro-1,3-dimethylbenzene
CID 144572529
silver 2,6-dimethylbenzenethiolate
CID 101015873

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium?
The IUPAC name of 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium (CID 155603187) is 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium.
What is the SMILES notation for 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium?
The canonical SMILES for 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium is Cc1cccc(C)c1-[n+]1cc(C(C)(C)C)n(C)c1.
What is the InChIKey of 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium?
The InChIKey is HKXNNFSOTXZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2/c1-12-8-7-9-13(2)15(12)18-10-14(16(3,4)5)17(6)11-18/h7-11H,1-6H3/q+1.
What are the key properties of 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium?
4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium has a molecular weight of 243.37 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,6-dimethylphenyl)-3-methylimidazol-1-ium is sourced from PubChem (CID 155603187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).