1-butyl-1H-imidazol-1-ium bromide

C7H13BrN2 — CID 66978243

IUPAC1-butyl-1H-imidazol-1-ium bromide
SMILESCCCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C7H12N2.BrH/c1-2-3-5-9-6-4-8-7-9;/h4,6-7H,2-3,5H2,1H3;1H
InChIKeyUJWVKWKGJHCBCX-UHFFFAOYSA-N
MW205.10 g/mol
LogP-2.81
Rot. Bonds3

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

1-butyl-1H-imidazol-1-ium bromide (PubChem CID 66978243) has the molecular formula C7H13BrN2 and a molecular weight of 205.10 g/mol. Its IUPAC name is 1-butyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-1H-imidazol-1-ium bromide
PubChem CID66978243
Molecular FormulaC7H13BrN2
Molecular Weight205.10 g/mol
Exact Mass204.03
IUPAC Name1-butyl-1H-imidazol-1-ium bromide
SMILESCCCC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C7H12N2.BrH/c1-2-3-5-9-6-4-8-7-9;/h4,6-7H,2-3,5H2,1H3;1H
InChIKeyUJWVKWKGJHCBCX-UHFFFAOYSA-N
XLogP-2.81
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.10
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Ethylimidazolium bromide
CID 66724526
1-Ethylimidazolium chloride
CID 19979778
1-Butyl-1H-imidazol-1-ium tetrafluoridoborate(1-)
CID 57350046
1-butyl-1H-imidazol-1-ium chloride
CID 66672281
1-Butyl-1-methylimidazol-1-ium bromide
CID 9855928
1-tert-butyl-1H-imidazol-1-ium
CID 17835947
1-ethyl-1H-imidazol-1-ium;chloride;hydrochloride
CID 18945014
1-propyl-1H-imidazol-1-ium chloride
CID 19765953
1-Methyl-1-propylimidazol-1-ium bromide
CID 21658745
1-butyl-1H-imidazol-1-ium iodide
CID 21977611
1-pentyl-1H-imidazol-1-ium iodide
CID 21977612
3-methyl-1-propyl-1H-imidazole-1,3-diium
CID 22088709

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-butyl-1H-imidazol-1-ium bromide (CID 66978243) is 1-butyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-butyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-butyl-1H-imidazol-1-ium bromide is CCCC[NH+]1C=CN=C1.[Br-].
What is the InChIKey of 1-butyl-1H-imidazol-1-ium bromide?
The InChIKey is UJWVKWKGJHCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.BrH/c1-2-3-5-9-6-4-8-7-9;/h4,6-7H,2-3,5H2,1H3;1H.
What are the key properties of 1-butyl-1H-imidazol-1-ium bromide?
1-butyl-1H-imidazol-1-ium bromide has a molecular weight of 205.10 g/mol, XLogP of -2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 66978243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).