1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium

C16H23N2O+ — CID 155616049

IUPAC1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium
SMILESCC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C
InChIInChI=1S/C16H23N2O/c1-12(2)14-8-6-7-9-15(14)19-16-17(5)10-11-18(16)13(3)4/h6-13H,1-5H3/q+1
InChIKeyLJAFUWAKKBRMPN-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.81
Rot. Bonds4

About 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium

1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium (PubChem CID 155616049) has the molecular formula C16H23N2O+ and a molecular weight of 259.37 g/mol. Its IUPAC name is 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium
PubChem CID155616049
Molecular FormulaC16H23N2O+
Molecular Weight259.37 g/mol
Exact Mass259.18
IUPAC Name1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium
SMILESCC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C
InChIInChI=1S/C16H23N2O/c1-12(2)14-8-6-7-9-15(14)19-16-17(5)10-11-18(16)13(3)4/h6-13H,1-5H3/q+1
InChIKeyLJAFUWAKKBRMPN-UHFFFAOYSA-N
XLogP3.81
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-1-ium
CID 155616345
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
CID 174063143
CID 174063143
2,4-difluoro-1-(2-propan-2-ylphenoxy)benzene
CID 54486908
1-methyl-2,3-di(propan-2-yl)pyridin-1-ium
CID 140930937
hydroxy-oxo-(2-propan-2-ylphenoxy)phosphanium
CID 172760226
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
3-(chloromethyl)-2-(2-propan-2-ylphenoxy)pyridine
CID 61268632
[2-(2-propan-2-ylphenoxy)-3-pyridinyl]methanol
CID 61255036
(1S)-1-[2-fluoro-6-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 78941712
1-[2-fluoro-6-(2-propan-2-ylphenoxy)phenyl]ethanol
CID 43506529

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium?
The IUPAC name of 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium (CID 155616049) is 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium is CC(C)c1ccccc1Oc1n(C(C)C)cc[n+]1C.
What is the InChIKey of 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium?
The InChIKey is LJAFUWAKKBRMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O/c1-12(2)14-8-6-7-9-15(14)19-16-17(5)10-11-18(16)13(3)4/h6-13H,1-5H3/q+1.
What are the key properties of 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium?
1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium has a molecular weight of 259.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-yl-2-(2-propan-2-ylphenoxy)imidazol-1-ium is sourced from PubChem (CID 155616049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).