3-(4-bromobutyl)-1H-imidazol-3-ium

C7H12BrN2+ — CID 19909459

IUPAC3-(4-bromobutyl)-1H-imidazol-3-ium
SMILESBrCCCC[n+]1cc[nH]c1
InChIInChI=1S/C7H11BrN2/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2/p+1
InChIKeyCETTVSBMYQKFRL-UHFFFAOYSA-O
MW204.09 g/mol
LogP1.48
Rot. Bonds4

About 3-(4-bromobutyl)-1H-imidazol-3-ium

3-(4-bromobutyl)-1H-imidazol-3-ium (PubChem CID 19909459) has the molecular formula C7H12BrN2+ and a molecular weight of 204.09 g/mol. Its IUPAC name is 3-(4-bromobutyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(4-bromobutyl)-1H-imidazol-3-ium
PubChem CID19909459
Molecular FormulaC7H12BrN2+
Molecular Weight204.09 g/mol
Exact Mass203.02
IUPAC Name3-(4-bromobutyl)-1H-imidazol-3-ium
SMILESBrCCCC[n+]1cc[nH]c1
InChIInChI=1S/C7H11BrN2/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2/p+1
InChIKeyCETTVSBMYQKFRL-UHFFFAOYSA-O
XLogP1.48
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-1H-imidazol-3-ium?
The IUPAC name of 3-(4-bromobutyl)-1H-imidazol-3-ium (CID 19909459) is 3-(4-bromobutyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(4-bromobutyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(4-bromobutyl)-1H-imidazol-3-ium is BrCCCC[n+]1cc[nH]c1.
What is the InChIKey of 3-(4-bromobutyl)-1H-imidazol-3-ium?
The InChIKey is CETTVSBMYQKFRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11BrN2/c8-3-1-2-5-10-6-4-9-7-10/h4,6-7H,1-3,5H2/p+1.
What are the key properties of 3-(4-bromobutyl)-1H-imidazol-3-ium?
3-(4-bromobutyl)-1H-imidazol-3-ium has a molecular weight of 204.09 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-1H-imidazol-3-ium is sourced from PubChem (CID 19909459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).