1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide

C10H21BrN2 — CID 159090205

IUPAC1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
SMILESCCCC[N+]1(CC)C=CN(C)C1.[Br-]
InChIInChI=1S/C10H21N2.BrH/c1-4-6-8-12(5-2)9-7-11(3)10-12;/h7,9H,4-6,8,10H2,1-3H3;1H/q+1;/p-1
InChIKeyKBYSLDBUWMOOTJ-UHFFFAOYSA-M
MW249.20 g/mol
LogP-1.00
Rot. Bonds4

About 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide

1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide (PubChem CID 159090205) has the molecular formula C10H21BrN2 and a molecular weight of 249.20 g/mol. Its IUPAC name is 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
PubChem CID159090205
Molecular FormulaC10H21BrN2
Molecular Weight249.20 g/mol
Exact Mass248.09
IUPAC Name1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
SMILESCCCC[N+]1(CC)C=CN(C)C1.[Br-]
InChIInChI=1S/C10H21N2.BrH/c1-4-6-8-12(5-2)9-7-11(3)10-12;/h7,9H,4-6,8,10H2,1-3H3;1H/q+1;/p-1
InChIKeyKBYSLDBUWMOOTJ-UHFFFAOYSA-M
XLogP-1.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide?
The IUPAC name of 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide (CID 159090205) is 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide.
What is the SMILES notation for 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide?
The canonical SMILES for 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide is CCCC[N+]1(CC)C=CN(C)C1.[Br-].
What is the InChIKey of 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide?
The InChIKey is KBYSLDBUWMOOTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21N2.BrH/c1-4-6-8-12(5-2)9-7-11(3)10-12;/h7,9H,4-6,8,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide?
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide has a molecular weight of 249.20 g/mol, XLogP of -1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide is sourced from PubChem (CID 159090205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).