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

C8H15BrN2 — CID 66620666

IUPAC2-butyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCCCC1=NC=C[NH+]1C.[Br-]
InChIInChI=1S/C8H14N2.BrH/c1-3-4-5-8-9-6-7-10(8)2;/h6-7H,3-5H2,1-2H3;1H
InChIKeyPCCSKJMVJQFRAY-UHFFFAOYSA-N
MW219.13 g/mol
LogP-2.42
Rot. Bonds3

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

2-butyl-1-methyl-1H-imidazol-1-ium bromide (PubChem CID 66620666) has the molecular formula C8H15BrN2 and a molecular weight of 219.13 g/mol. Its IUPAC name is 2-butyl-1-methyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name2-butyl-1-methyl-1H-imidazol-1-ium bromide
PubChem CID66620666
Molecular FormulaC8H15BrN2
Molecular Weight219.13 g/mol
Exact Mass218.04
IUPAC Name2-butyl-1-methyl-1H-imidazol-1-ium bromide
SMILESCCCCC1=NC=C[NH+]1C.[Br-]
InChIInChI=1S/C8H14N2.BrH/c1-3-4-5-8-9-6-7-10(8)2;/h6-7H,3-5H2,1-2H3;1H
InChIKeyPCCSKJMVJQFRAY-UHFFFAOYSA-N
XLogP-2.42
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-pentyl-1H-imidazol-1-ium
CID 22342452
1-pentyl-1H-imidazol-1-ium bromide
CID 22564389
1-methanidyl-2-propan-2-yl-1H-imidazol-1-ium
CID 59401491
1-butyl-2-methyl-1H-imidazol-1-ium chloride
CID 66619869
2-butyl-1-methyl-1H-imidazol-1-ium chloride
CID 66620565
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
2-ethyl-1-methyl-1H-imidazol-1-ium chloride
CID 66778723
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-methyl-2-propyl-1H-imidazol-1-ium iodide
CID 66955139

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-1H-imidazol-1-ium bromide?
The IUPAC name of 2-butyl-1-methyl-1H-imidazol-1-ium bromide (CID 66620666) is 2-butyl-1-methyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 2-butyl-1-methyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 2-butyl-1-methyl-1H-imidazol-1-ium bromide is CCCCC1=NC=C[NH+]1C.[Br-].
What is the InChIKey of 2-butyl-1-methyl-1H-imidazol-1-ium bromide?
The InChIKey is PCCSKJMVJQFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.BrH/c1-3-4-5-8-9-6-7-10(8)2;/h6-7H,3-5H2,1-2H3;1H.
What are the key properties of 2-butyl-1-methyl-1H-imidazol-1-ium bromide?
2-butyl-1-methyl-1H-imidazol-1-ium bromide has a molecular weight of 219.13 g/mol, XLogP of -2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 66620666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).