1,2,5-triethyl-1,4-dimethylimidazol-1-ium

C11H21N2+ — CID 175255699

IUPAC1,2,5-triethyl-1,4-dimethylimidazol-1-ium
SMILESCCC1=NC(C)=C(CC)[N+]1(C)CC
InChIInChI=1S/C11H21N2/c1-6-10-9(4)12-11(7-2)13(10,5)8-3/h6-8H2,1-5H3/q+1
InChIKeyKMENHZLJMGNACW-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.92
Rot. Bonds3

About 1,2,5-triethyl-1,4-dimethylimidazol-1-ium

1,2,5-triethyl-1,4-dimethylimidazol-1-ium (PubChem CID 175255699) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1,2,5-triethyl-1,4-dimethylimidazol-1-ium.

Molecular Properties

Compound Name1,2,5-triethyl-1,4-dimethylimidazol-1-ium
PubChem CID175255699
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1,2,5-triethyl-1,4-dimethylimidazol-1-ium
SMILESCCC1=NC(C)=C(CC)[N+]1(C)CC
InChIInChI=1S/C11H21N2/c1-6-10-9(4)12-11(7-2)13(10,5)8-3/h6-8H2,1-5H3/q+1
InChIKeyKMENHZLJMGNACW-UHFFFAOYSA-N
XLogP2.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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1,1,2,4,5-Pentakis(prop-2-enyl)imidazol-1-ium
CID 66720081
1,1,2,4-Tetraethylimidazol-1-ium
CID 67303699
2,3,4,5,6-pentamethyl-4H-pyrimidine
CID 70522581
N-but-1-en-2-yl-N'-methyl-N-propylpropanimidamide;ethane
CID 142805037
1,2,4,5-tetraethyl-1H-imidazol-1-ium
CID 149434284
1,4-diethyl-2,5-dimethyl-1H-imidazol-1-ium
CID 154065352
6-ethyl-2,3,4,5-tetramethyl-4H-pyrimidine
CID 156560466
N'-but-1-en-2-yl-N-methyl-N-[(Z)-pent-3-enyl]propanimidamide
CID 166814571
N-ethyl-N-methyl-N'-[(E)-pent-2-en-2-yl]ethanimidamide
CID 167083154
N'-(2,4-dimethylpent-2-en-3-yl)-N,N,2-trimethylpropanimidamide
CID 169991234

Frequently Asked Questions

What is the IUPAC name of 1,2,5-triethyl-1,4-dimethylimidazol-1-ium?
The IUPAC name of 1,2,5-triethyl-1,4-dimethylimidazol-1-ium (CID 175255699) is 1,2,5-triethyl-1,4-dimethylimidazol-1-ium.
What is the SMILES notation for 1,2,5-triethyl-1,4-dimethylimidazol-1-ium?
The canonical SMILES for 1,2,5-triethyl-1,4-dimethylimidazol-1-ium is CCC1=NC(C)=C(CC)[N+]1(C)CC.
What is the InChIKey of 1,2,5-triethyl-1,4-dimethylimidazol-1-ium?
The InChIKey is KMENHZLJMGNACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2/c1-6-10-9(4)12-11(7-2)13(10,5)8-3/h6-8H2,1-5H3/q+1.
What are the key properties of 1,2,5-triethyl-1,4-dimethylimidazol-1-ium?
1,2,5-triethyl-1,4-dimethylimidazol-1-ium has a molecular weight of 181.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-triethyl-1,4-dimethylimidazol-1-ium is sourced from PubChem (CID 175255699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).