1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

C15H17BrN2O3 — CID 2881855

IUPAC1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)c1.[Br-]
InChIInChI=1S/C15H17N2O3.BrH/c1-4-16-7-8-17(11-16)10-13(18)12-5-6-14(19-2)15(9-12)20-3;/h4-9,11H,1,10H2,2-3H3;1H/q+1;/p-1
InChIKeyDDDRKXZFLKMJKH-UHFFFAOYSA-M
MW353.22 g/mol
LogP-1.22
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide

1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (PubChem CID 2881855) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
PubChem CID2881855
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
SMILESC=Cn1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)c1.[Br-]
InChIInChI=1S/C15H17N2O3.BrH/c1-4-16-7-8-17(11-16)10-13(18)12-5-6-14(19-2)15(9-12)20-3;/h4-9,11H,1,10H2,2-3H3;1H/q+1;/p-1
InChIKeyDDDRKXZFLKMJKH-UHFFFAOYSA-M
XLogP-1.22
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide (CID 2881855) is 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is C=Cn1cc[n+](CC(=O)c2ccc(OC)c(OC)c2)c1.[Br-].
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
The InChIKey is DDDRKXZFLKMJKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N2O3.BrH/c1-4-16-7-8-17(11-16)10-13(18)12-5-6-14(19-2)15(9-12)20-3;/h4-9,11H,1,10H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide?
1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide has a molecular weight of 353.22 g/mol, XLogP of -1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2881855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).