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

C13H25BrN2 — CID 118093706

IUPAC1-butyl-4-hexyl-1H-imidazol-1-ium bromide
SMILESCCCCCCC1=C[NH+](CCCC)C=N1.[Br-]
InChIInChI=1S/C13H24N2.BrH/c1-3-5-7-8-9-13-11-15(12-14-13)10-6-4-2;/h11-12H,3-10H2,1-2H3;1H
InChIKeyBVSFPMFMVKOAFT-UHFFFAOYSA-N
MW289.26 g/mol
LogP-0.47
Rot. Bonds8

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

1-butyl-4-hexyl-1H-imidazol-1-ium bromide (PubChem CID 118093706) has the molecular formula C13H25BrN2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-butyl-4-hexyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-4-hexyl-1H-imidazol-1-ium bromide
PubChem CID118093706
Molecular FormulaC13H25BrN2
Molecular Weight289.26 g/mol
Exact Mass288.12
IUPAC Name1-butyl-4-hexyl-1H-imidazol-1-ium bromide
SMILESCCCCCCC1=C[NH+](CCCC)C=N1.[Br-]
InChIInChI=1S/C13H24N2.BrH/c1-3-5-7-8-9-13-11-15(12-14-13)10-6-4-2;/h11-12H,3-10H2,1-2H3;1H
InChIKeyBVSFPMFMVKOAFT-UHFFFAOYSA-N
XLogP-0.47
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-0.47
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-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
CID 19880251
1-dec-9-enyl-1H-imidazol-1-ium iodide
CID 66808419
1-hexadecyl-4-methyl-1H-imidazol-1-ium iodide
CID 68109657
1-hexadecyl-4-methyl-1H-imidazol-1-ium bromide
CID 68109914
1-hept-6-enyl-1H-imidazol-1-ium chloride
CID 89940671
4-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 118093699
1-butyl-4-dodecyl-1H-imidazol-1-ium bromide
CID 118093701
1-butyl-4-ethyl-1H-imidazol-1-ium bromide
CID 118093705
1-(4,5-dihydroimidazol-1-yl)-N-ethylheptadec-1-en-2-amine
CID 141215519
4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
CID 148547557
4-butyl-1-methyl-1H-imidazol-1-ium
CID 152749548
4-methyl-1-nonyl-1H-imidazol-1-ium
CID 154104598

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hexyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-butyl-4-hexyl-1H-imidazol-1-ium bromide (CID 118093706) is 1-butyl-4-hexyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-butyl-4-hexyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-butyl-4-hexyl-1H-imidazol-1-ium bromide is CCCCCCC1=C[NH+](CCCC)C=N1.[Br-].
What is the InChIKey of 1-butyl-4-hexyl-1H-imidazol-1-ium bromide?
The InChIKey is BVSFPMFMVKOAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2.BrH/c1-3-5-7-8-9-13-11-15(12-14-13)10-6-4-2;/h11-12H,3-10H2,1-2H3;1H.
What are the key properties of 1-butyl-4-hexyl-1H-imidazol-1-ium bromide?
1-butyl-4-hexyl-1H-imidazol-1-ium bromide has a molecular weight of 289.26 g/mol, XLogP of -0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hexyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 118093706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).