4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium

C8H13Br2N2+ — CID 58542603

IUPAC4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium
SMILESC[n+]1c(C(C)(C)C)[nH]c(Br)c1Br
InChIInChI=1S/C8H12Br2N2/c1-8(2,3)7-11-5(9)6(10)12(7)4/h1-4H3/p+1
InChIKeyAGNCVRANAACZNY-UHFFFAOYSA-O
MW297.01 g/mol
LogP2.66
Rot. Bonds

About 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium

4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium (PubChem CID 58542603) has the molecular formula C8H13Br2N2+ and a molecular weight of 297.01 g/mol. Its IUPAC name is 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium
PubChem CID58542603
Molecular FormulaC8H13Br2N2+
Molecular Weight297.01 g/mol
Exact Mass294.94
IUPAC Name4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium
SMILESC[n+]1c(C(C)(C)C)[nH]c(Br)c1Br
InChIInChI=1S/C8H12Br2N2/c1-8(2,3)7-11-5(9)6(10)12(7)4/h1-4H3/p+1
InChIKeyAGNCVRANAACZNY-UHFFFAOYSA-O
XLogP2.66
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.01
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium?
The IUPAC name of 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium (CID 58542603) is 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium?
The canonical SMILES for 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium is C[n+]1c(C(C)(C)C)[nH]c(Br)c1Br.
What is the InChIKey of 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium?
The InChIKey is AGNCVRANAACZNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12Br2N2/c1-8(2,3)7-11-5(9)6(10)12(7)4/h1-4H3/p+1.
What are the key properties of 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium?
4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium has a molecular weight of 297.01 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-tert-butyl-3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 58542603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).