1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide

C14H18BrN2O3+ — CID 126958504

IUPAC1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)Cn2cc[n+](C)c2)cc1OC
InChIInChI=1S/C14H17N2O3.BrH/c1-15-6-7-16(10-15)9-12(17)11-4-5-13(18-2)14(8-11)19-3;/h4-8,10H,9H2,1-3H3;1H/q+1;
InChIKeyBXGWSFCQZOWVMV-UHFFFAOYSA-N
MW342.21 g/mol
LogP1.79
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide

1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide (PubChem CID 126958504) has the molecular formula C14H18BrN2O3+ and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide
PubChem CID126958504
Molecular FormulaC14H18BrN2O3+
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide
SMILESBr.COc1ccc(C(=O)Cn2cc[n+](C)c2)cc1OC
InChIInChI=1S/C14H17N2O3.BrH/c1-15-6-7-16(10-15)9-12(17)11-4-5-13(18-2)14(8-11)19-3;/h4-8,10H,9H2,1-3H3;1H/q+1;
InChIKeyBXGWSFCQZOWVMV-UHFFFAOYSA-N
XLogP1.79
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 51.79
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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Related Compounds

3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1H-imidazol-2-one
CID 22456831
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
[2-(3,4-dimethoxyphenyl)-2-oxoethyl]azanium chloride
CID 16740542
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
1-(3,4-dimethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 65134393
1-(3,4-dimethoxyphenyl)-3-ethylsulfanylpropan-1-one
CID 15365888
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
1-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105094334
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869703
1-(3,4-dimethoxyphenyl)-4-(4-methylpyridin-1-ium-1-yl)butan-1-one
CID 14210673
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide (CID 126958504) is 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide is Br.COc1ccc(C(=O)Cn2cc[n+](C)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide?
The InChIKey is BXGWSFCQZOWVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O3.BrH/c1-15-6-7-16(10-15)9-12(17)11-4-5-13(18-2)14(8-11)19-3;/h4-8,10H,9H2,1-3H3;1H/q+1;.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide?
1-(3,4-dimethoxyphenyl)-2-(3-methylimidazol-3-ium-1-yl)ethanone;hydrobromide has a molecular weight of 342.21 g/mol, XLogP of 1.79, 5 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-methylimidazol-3-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126958504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).