2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium

C13H18BrN2O+ — CID 4523278

IUPAC2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium
SMILESCCC1=[NH+]C(c2ccc(Br)cc2)N(O)C1(C)C
InChIInChI=1S/C13H17BrN2O/c1-4-11-13(2,3)16(17)12(15-11)9-5-7-10(14)8-6-9/h5-8,12,17H,4H2,1-3H3/p+1
InChIKeySFRRKRUPUFUMEC-UHFFFAOYSA-O
MW298.20 g/mol
LogP1.86
Rot. Bonds2

About 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium

2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium (PubChem CID 4523278) has the molecular formula C13H18BrN2O+ and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium
PubChem CID4523278
Molecular FormulaC13H18BrN2O+
Molecular Weight298.20 g/mol
Exact Mass297.06
IUPAC Name2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium
SMILESCCC1=[NH+]C(c2ccc(Br)cc2)N(O)C1(C)C
InChIInChI=1S/C13H17BrN2O/c1-4-11-13(2,3)16(17)12(15-11)9-5-7-10(14)8-6-9/h5-8,12,17H,4H2,1-3H3/p+1
InChIKeySFRRKRUPUFUMEC-UHFFFAOYSA-O
XLogP1.86
TPSA37.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium?
The IUPAC name of 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium (CID 4523278) is 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium.
What is the SMILES notation for 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium?
The canonical SMILES for 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium is CCC1=[NH+]C(c2ccc(Br)cc2)N(O)C1(C)C.
What is the InChIKey of 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium?
The InChIKey is SFRRKRUPUFUMEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17BrN2O/c1-4-11-13(2,3)16(17)12(15-11)9-5-7-10(14)8-6-9/h5-8,12,17H,4H2,1-3H3/p+1.
What are the key properties of 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium?
2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium has a molecular weight of 298.20 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-ethyl-3-hydroxy-4,4-dimethyl-2H-imidazol-1-ium is sourced from PubChem (CID 4523278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).