2-hexyl-1-methyl-1H-imidazol-1-ium bromide

C10H19BrN2 — CID 68779090

IUPAC2-hexyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCCCCCC1=NC=C[NH+]1C.[Br-]
InChIInChI=1S/C10H18N2.BrH/c1-3-4-5-6-7-10-11-8-9-12(10)2;/h8-9H,3-7H2,1-2H3;1H
InChIKeyGKDWKNFIHJLHFF-UHFFFAOYSA-N
MW247.18 g/mol
LogP-1.64
Rot. Bonds5

About 2-hexyl-1-methyl-1H-imidazol-1-ium bromide

2-hexyl-1-methyl-1H-imidazol-1-ium bromide (PubChem CID 68779090) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-hexyl-1-methyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name2-hexyl-1-methyl-1H-imidazol-1-ium bromide
PubChem CID68779090
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name2-hexyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCCCCCC1=NC=C[NH+]1C.[Br-]
InChIInChI=1S/C10H18N2.BrH/c1-3-4-5-6-7-10-11-8-9-12(10)2;/h8-9H,3-7H2,1-2H3;1H
InChIKeyGKDWKNFIHJLHFF-UHFFFAOYSA-N
XLogP-1.64
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 5-1.64
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

1-decyl-1H-imidazol-1-ium bromide
CID 23075134
2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2-butyl-1-methyl-1H-imidazol-1-ium chloride
CID 66620565
2-butyl-1-methyl-1H-imidazol-1-ium bromide
CID 66620666
2-ethyl-1-methyl-1H-imidazol-1-ium bromide
CID 66639976
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
2-butyl-1-methyl-1H-imidazol-1-ium iodide
CID 66714320
3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide
CID 66882482
2-butyl-1-methyl-1H-imidazol-1-ium hydroxide
CID 66932678
1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748
2-Hexyl-1,1-dimethylimidazol-1-ium iodide
CID 66987737
2-Heptyl-1,1-dimethylimidazol-1-ium
CID 67205540

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-methyl-1H-imidazol-1-ium bromide?
The IUPAC name of 2-hexyl-1-methyl-1H-imidazol-1-ium bromide (CID 68779090) is 2-hexyl-1-methyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 2-hexyl-1-methyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 2-hexyl-1-methyl-1H-imidazol-1-ium bromide is CCCCCCC1=NC=C[NH+]1C.[Br-].
What is the InChIKey of 2-hexyl-1-methyl-1H-imidazol-1-ium bromide?
The InChIKey is GKDWKNFIHJLHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.BrH/c1-3-4-5-6-7-10-11-8-9-12(10)2;/h8-9H,3-7H2,1-2H3;1H.
What are the key properties of 2-hexyl-1-methyl-1H-imidazol-1-ium bromide?
2-hexyl-1-methyl-1H-imidazol-1-ium bromide has a molecular weight of 247.18 g/mol, XLogP of -1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-methyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 68779090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).