1-hexyl-2,4-dimethyl-1H-imidazol-1-ium

C11H21N2+ — CID 154128990

IUPAC1-hexyl-2,4-dimethyl-1H-imidazol-1-ium
SMILESCCCCCC[NH+]1C=C(C)N=C1C
InChIInChI=1S/C11H20N2/c1-4-5-6-7-8-13-9-10(2)12-11(13)3/h9H,4-8H2,1-3H3/p+1
InChIKeyXWTXTBZPUZEZHT-UHFFFAOYSA-O
MW181.30 g/mol
LogP1.74
Rot. Bonds5

About 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium

1-hexyl-2,4-dimethyl-1H-imidazol-1-ium (PubChem CID 154128990) has the molecular formula C11H21N2+ and a molecular weight of 181.30 g/mol. Its IUPAC name is 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-hexyl-2,4-dimethyl-1H-imidazol-1-ium
PubChem CID154128990
Molecular FormulaC11H21N2+
Molecular Weight181.30 g/mol
Exact Mass181.17
IUPAC Name1-hexyl-2,4-dimethyl-1H-imidazol-1-ium
SMILESCCCCCC[NH+]1C=C(C)N=C1C
InChIInChI=1S/C11H20N2/c1-4-5-6-7-8-13-9-10(2)12-11(13)3/h9H,4-8H2,1-3H3/p+1
InChIKeyXWTXTBZPUZEZHT-UHFFFAOYSA-O
XLogP1.74
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2,4-dimethyl-1-propyl-1H-imidazol-1-ium iodide
CID 66764410
1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748
1-hexyl-2,4-dimethyl-1H-imidazol-1-ium iodide
CID 66987741
2-butyl-1-ethyl-1H-imidazol-1-ium chloride
CID 68448346
1,2-dibutyl-1H-imidazol-1-ium bromide
CID 69059001
1-methanidyl-2,5-dimethyl-1H-imidazol-1-ium
CID 87342972
1-hexyl-2-methyl-1H-imidazol-1-ium chloride
CID 89895572
1-hexyl-2-methyl-1H-imidazol-1-ium bromide
CID 89895587
3-Hexa-1,3,4,5-tetraenyl-2-methyl-1,4,5,6,7,8-hexahydro-1,3-diazocin-3-ium
CID 91804573
2-butyl-1-ethyl-1H-imidazol-1-ium iodide
CID 117643340
N'-[7-(but-1-en-2-ylamino)heptyl]ethanimidamide
CID 132065856

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium?
The IUPAC name of 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium (CID 154128990) is 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium.
What is the SMILES notation for 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium?
The canonical SMILES for 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium is CCCCCC[NH+]1C=C(C)N=C1C.
What is the InChIKey of 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium?
The InChIKey is XWTXTBZPUZEZHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2/c1-4-5-6-7-8-13-9-10(2)12-11(13)3/h9H,4-8H2,1-3H3/p+1.
What are the key properties of 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium?
1-hexyl-2,4-dimethyl-1H-imidazol-1-ium has a molecular weight of 181.30 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,4-dimethyl-1H-imidazol-1-ium is sourced from PubChem (CID 154128990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).