1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium

C13H25N2+ — CID 149387025

IUPAC1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium
SMILESCC[n+]1ccn(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C13H25N2/c1-7-14-8-9-15(11-14)13(5,6)10-12(2,3)4/h8-9,11H,7,10H2,1-6H3/q+1
InChIKeyPKPGDRFQYBOUHL-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.97
Rot. Bonds3

About 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium

1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium (PubChem CID 149387025) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium
PubChem CID149387025
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium
SMILESCC[n+]1ccn(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C13H25N2/c1-7-14-8-9-15(11-14)13(5,6)10-12(2,3)4/h8-9,11H,7,10H2,1-6H3/q+1
InChIKeyPKPGDRFQYBOUHL-UHFFFAOYSA-N
XLogP2.97
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.97
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

1-ethyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium
CID 87098448
1-ethyl-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)imidazol-1-ium
CID 87105109
1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate
CID 156821752
1-methyl-3-(2-methylbutan-2-yl)imidazol-1-ium
CID 59783021
1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
CID 142459296
1-(4-bromophenyl)-3-ethylimidazol-3-ium
CID 58249706
1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide
CID 159032130
1-(3,5-dibromophenyl)-3-ethylimidazol-3-ium bromide
CID 155928130
1,3-bis(2-methylbutan-2-yl)imidazol-1-ium bromide
CID 167431274
1-ethyl-3-(2-undecylphenyl)imidazol-1-ium
CID 90803658
1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 86653211
2-(3-ethylimidazol-3-ium-1-yl)terephthalic acid bromide
CID 154728281

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium?
The IUPAC name of 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium (CID 149387025) is 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium.
What is the SMILES notation for 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium?
The canonical SMILES for 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium is CC[n+]1ccn(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium?
The InChIKey is PKPGDRFQYBOUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-7-14-8-9-15(11-14)13(5,6)10-12(2,3)4/h8-9,11H,7,10H2,1-6H3/q+1.
What are the key properties of 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium?
1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium has a molecular weight of 209.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium is sourced from PubChem (CID 149387025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).