1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide

C13H17BrN2 — CID 159032130

IUPAC1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide
SMILESCC[n+]1ccn(-c2cc(C)cc(C)c2)c1.[Br-]
InChIInChI=1S/C13H17N2.BrH/c1-4-14-5-6-15(10-14)13-8-11(2)7-12(3)9-13;/h5-10H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyCYKWOTBWLYIZMM-UHFFFAOYSA-M
MW281.20 g/mol
LogP-0.59
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide

1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide (PubChem CID 159032130) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide
PubChem CID159032130
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide
SMILESCC[n+]1ccn(-c2cc(C)cc(C)c2)c1.[Br-]
InChIInChI=1S/C13H17N2.BrH/c1-4-14-5-6-15(10-14)13-8-11(2)7-12(3)9-13;/h5-10H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyCYKWOTBWLYIZMM-UHFFFAOYSA-M
XLogP-0.59
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide (CID 159032130) is 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide is CC[n+]1ccn(-c2cc(C)cc(C)c2)c1.[Br-].
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide?
The InChIKey is CYKWOTBWLYIZMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2.BrH/c1-4-14-5-6-15(10-14)13-8-11(2)7-12(3)9-13;/h5-10H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide?
1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide has a molecular weight of 281.20 g/mol, XLogP of -0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-ethylimidazol-3-ium bromide is sourced from PubChem (CID 159032130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).