1-butyl-1-ethylimidazol-1-ium bromide

C9H17BrN2 — CID 18377237

IUPAC1-butyl-1-ethylimidazol-1-ium bromide
SMILESCCCC[N+]1(CC)C=CN=C1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-3-5-7-11(4-2)8-6-10-9-11;/h6,8-9H,3-5,7H2,1-2H3;1H/q+1;/p-1
InChIKeyBLGPZJHBCNDANU-UHFFFAOYSA-M
MW233.15 g/mol
LogP-0.86
Rot. Bonds4

About 1-butyl-1-ethylimidazol-1-ium bromide

1-butyl-1-ethylimidazol-1-ium bromide (PubChem CID 18377237) has the molecular formula C9H17BrN2 and a molecular weight of 233.15 g/mol. Its IUPAC name is 1-butyl-1-ethylimidazol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-1-ethylimidazol-1-ium bromide
PubChem CID18377237
Molecular FormulaC9H17BrN2
Molecular Weight233.15 g/mol
Exact Mass232.06
IUPAC Name1-butyl-1-ethylimidazol-1-ium bromide
SMILESCCCC[N+]1(CC)C=CN=C1.[Br-]
InChIInChI=1S/C9H17N2.BrH/c1-3-5-7-11(4-2)8-6-10-9-11;/h6,8-9H,3-5,7H2,1-2H3;1H/q+1;/p-1
InChIKeyBLGPZJHBCNDANU-UHFFFAOYSA-M
XLogP-0.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 5-0.86
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-ethylimidazol-1-ium bromide?
The IUPAC name of 1-butyl-1-ethylimidazol-1-ium bromide (CID 18377237) is 1-butyl-1-ethylimidazol-1-ium bromide.
What is the SMILES notation for 1-butyl-1-ethylimidazol-1-ium bromide?
The canonical SMILES for 1-butyl-1-ethylimidazol-1-ium bromide is CCCC[N+]1(CC)C=CN=C1.[Br-].
What is the InChIKey of 1-butyl-1-ethylimidazol-1-ium bromide?
The InChIKey is BLGPZJHBCNDANU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.BrH/c1-3-5-7-11(4-2)8-6-10-9-11;/h6,8-9H,3-5,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-ethylimidazol-1-ium bromide?
1-butyl-1-ethylimidazol-1-ium bromide has a molecular weight of 233.15 g/mol, XLogP of -0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-ethylimidazol-1-ium bromide is sourced from PubChem (CID 18377237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).