2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide

C19H17BrN2O2 — CID 10385378

IUPAC2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(Cn1cc[n+](CC(=O)c2ccccc2)c1)c1ccccc1.[Br-]
InChIInChI=1S/C19H17N2O2.BrH/c22-18(16-7-3-1-4-8-16)13-20-11-12-21(15-20)14-19(23)17-9-5-2-6-10-17;/h1-12,15H,13-14H2;1H/q+1;/p-1
InChIKeySSXMXPCWZFSNTB-UHFFFAOYSA-M
MW385.26 g/mol
LogP-0.45
Rot. Bonds6

About 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide

2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide (PubChem CID 10385378) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
PubChem CID10385378
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Name2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
SMILESO=C(Cn1cc[n+](CC(=O)c2ccccc2)c1)c1ccccc1.[Br-]
InChIInChI=1S/C19H17N2O2.BrH/c22-18(16-7-3-1-4-8-16)13-20-11-12-21(15-20)14-19(23)17-9-5-2-6-10-17;/h1-12,15H,13-14H2;1H/q+1;/p-1
InChIKeySSXMXPCWZFSNTB-UHFFFAOYSA-M
XLogP-0.45
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 87987175
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-[4-(aminomethyl)phenyl]-2-(3-methylimidazol-3-ium-1-yl)ethanone bromide
CID 174261434
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
1-phenyl-2-(1,2,4-triazol-4-yl)ethanone
CID 15459293
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide (CID 10385378) is 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide is O=C(Cn1cc[n+](CC(=O)c2ccccc2)c1)c1ccccc1.[Br-].
What is the InChIKey of 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide?
The InChIKey is SSXMXPCWZFSNTB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2O2.BrH/c22-18(16-7-3-1-4-8-16)13-20-11-12-21(15-20)14-19(23)17-9-5-2-6-10-17;/h1-12,15H,13-14H2;1H/q+1;/p-1.
What are the key properties of 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide?
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide has a molecular weight of 385.26 g/mol, XLogP of -0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide is sourced from PubChem (CID 10385378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).