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

C10H19BrN2 — CID 118093699

IUPAC4-hexyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCCCCCC1=C[NH+](C)C=N1.[Br-]
InChIInChI=1S/C10H18N2.BrH/c1-3-4-5-6-7-10-8-12(2)9-11-10;/h8-9H,3-7H2,1-2H3;1H
InChIKeyZXJQDZXIZYIDGA-UHFFFAOYSA-N
MW247.18 g/mol
LogP-1.64
Rot. Bonds5

About 4-hexyl-1-methyl-1H-imidazol-1-ium bromide

4-hexyl-1-methyl-1H-imidazol-1-ium bromide (PubChem CID 118093699) has the molecular formula C10H19BrN2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 4-hexyl-1-methyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name4-hexyl-1-methyl-1H-imidazol-1-ium bromide
PubChem CID118093699
Molecular FormulaC10H19BrN2
Molecular Weight247.18 g/mol
Exact Mass246.07
IUPAC Name4-hexyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCCCCCC1=C[NH+](C)C=N1.[Br-]
InChIInChI=1S/C10H18N2.BrH/c1-3-4-5-6-7-10-8-12(2)9-11-10;/h8-9H,3-7H2,1-2H3;1H
InChIKeyZXJQDZXIZYIDGA-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-methyl-3-octadecyl-1H-pyrrol-1-ium bromide
CID 135368716
1,4-dibutyl-1H-imidazol-1-ium
CID 154128738
5-heptadecyl-1H-imidazol-2-amine
CID 25178085
3,5-didecyl-1H-pyrazole
CID 139785529
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-butyl-4,6-di(nonyl)-1,3,5-triazine
CID 91505211
4,6-di(pentadecyl)pyrimidine
CID 91242686
4,6-di(tridecyl)pyrimidine
CID 91541522
2,4-dioctadecyl-1,3,5-triazine
CID 91537200
4,6-dihexadecylpyrimidine
CID 91309058
4-ethyl-2-hexyl-1,3-thiazole
CID 55271529
2-methyl-5-octadecyl-1H-imidazole;hydrobromide
CID 174843690

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-methyl-1H-imidazol-1-ium bromide?
The IUPAC name of 4-hexyl-1-methyl-1H-imidazol-1-ium bromide (CID 118093699) is 4-hexyl-1-methyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 4-hexyl-1-methyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 4-hexyl-1-methyl-1H-imidazol-1-ium bromide is CCCCCCC1=C[NH+](C)C=N1.[Br-].
What is the InChIKey of 4-hexyl-1-methyl-1H-imidazol-1-ium bromide?
The InChIKey is ZXJQDZXIZYIDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.BrH/c1-3-4-5-6-7-10-8-12(2)9-11-10;/h8-9H,3-7H2,1-2H3;1H.
What are the key properties of 4-hexyl-1-methyl-1H-imidazol-1-ium bromide?
4-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 4-hexyl-1-methyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 118093699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).