2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate

C18H24N2O2 — CID 122389572

IUPAC2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1CC(=O)[O-]
InChIInChI=1S/C18H24N2O2/c1-12(2)14-7-6-8-15(13(3)4)18(14)20-10-9-19(5)16(20)11-17(21)22/h6-10,12-13H,11H2,1-5H3
InChIKeyPTUKEFBHXLKCBK-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.84
Rot. Bonds5

About 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate

2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate (PubChem CID 122389572) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate.

Molecular Properties

Compound Name2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate
PubChem CID122389572
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1CC(=O)[O-]
InChIInChI=1S/C18H24N2O2/c1-12(2)14-7-6-8-15(13(3)4)18(14)20-10-9-19(5)16(20)11-17(21)22/h6-10,12-13H,11H2,1-5H3
InChIKeyPTUKEFBHXLKCBK-UHFFFAOYSA-N
XLogP1.84
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.84
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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Related Compounds

1-(2,6-diethylphenyl)-3-methyl-2-(2-propan-2-ylphenyl)imidazol-3-ium
CID 144605200
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate
CID 56931456
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
CID 102575515
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione
CID 159630899
trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate
CID 139124990
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide
CID 46189433
CID 139124493
CID 139124493
2-but-2-en-2-yl-1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-7-methylindole
CID 158725369
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
CID 11297642

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate?
The IUPAC name of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate (CID 122389572) is 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate.
What is the SMILES notation for 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate?
The canonical SMILES for 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate is CC(C)c1cccc(C(C)C)c1-n1cc[n+](C)c1CC(=O)[O-].
What is the InChIKey of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate?
The InChIKey is PTUKEFBHXLKCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12(2)14-7-6-8-15(13(3)4)18(14)20-10-9-19(5)16(20)11-17(21)22/h6-10,12-13H,11H2,1-5H3.
What are the key properties of 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate?
2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate has a molecular weight of 300.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate is sourced from PubChem (CID 122389572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).