4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide

C8H13Br2IN2 — CID 163408571

IUPAC4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide
SMILESCCCCn1c[n+](C)c(Br)c1Br.[I-]
InChIInChI=1S/C8H13Br2N2.HI/c1-3-4-5-12-6-11(2)7(9)8(12)10;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyMJZQJCOHCFJSNR-UHFFFAOYSA-M
MW423.92 g/mol
LogP-0.36
Rot. Bonds3

About 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide

4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide (PubChem CID 163408571) has the molecular formula C8H13Br2IN2 and a molecular weight of 423.92 g/mol. Its IUPAC name is 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide.

Molecular Properties

Compound Name4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide
PubChem CID163408571
Molecular FormulaC8H13Br2IN2
Molecular Weight423.92 g/mol
Exact Mass421.85
IUPAC Name4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide
SMILESCCCCn1c[n+](C)c(Br)c1Br.[I-]
InChIInChI=1S/C8H13Br2N2.HI/c1-3-4-5-12-6-11(2)7(9)8(12)10;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyMJZQJCOHCFJSNR-UHFFFAOYSA-M
XLogP-0.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide?
The IUPAC name of 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide (CID 163408571) is 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide.
What is the SMILES notation for 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide?
The canonical SMILES for 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide is CCCCn1c[n+](C)c(Br)c1Br.[I-].
What is the InChIKey of 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide?
The InChIKey is MJZQJCOHCFJSNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13Br2N2.HI/c1-3-4-5-12-6-11(2)7(9)8(12)10;/h6H,3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide?
4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide has a molecular weight of 423.92 g/mol, XLogP of -0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-butyl-3-methylimidazol-3-ium iodide is sourced from PubChem (CID 163408571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).