2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone

C19H17N2O2+ — CID 87884288

IUPAC2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone
SMILESO=C(Cc1[nH]cc[n+]1CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N2O2/c22-17(15-7-3-1-4-8-15)13-19-20-11-12-21(19)14-18(23)16-9-5-2-6-10-16/h1-12H,13-14H2/p+1
InChIKeyCTFBSJAXQYEJEE-UHFFFAOYSA-O
MW305.36 g/mol
LogP2.61
Rot. Bonds6

About 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone

2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone (PubChem CID 87884288) has the molecular formula C19H17N2O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone
PubChem CID87884288
Molecular FormulaC19H17N2O2+
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone
SMILESO=C(Cc1[nH]cc[n+]1CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16N2O2/c22-17(15-7-3-1-4-8-15)13-19-20-11-12-21(19)14-18(23)16-9-5-2-6-10-16/h1-12H,13-14H2/p+1
InChIKeyCTFBSJAXQYEJEE-UHFFFAOYSA-O
XLogP2.61
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzyl-1H-imidazol-3-ium-3-yl)-1-phenylethanone chloride
CID 87921094
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-(4-fluorophenyl)-2-(2-methyl-1H-imidazol-3-ium-3-yl)ethanone
CID 87921184
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
CID 22220741
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone?
The IUPAC name of 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone (CID 87884288) is 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone is O=C(Cc1[nH]cc[n+]1CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone?
The InChIKey is CTFBSJAXQYEJEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N2O2/c22-17(15-7-3-1-4-8-15)13-19-20-11-12-21(19)14-18(23)16-9-5-2-6-10-16/h1-12H,13-14H2/p+1.
What are the key properties of 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone?
2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone has a molecular weight of 305.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenacyl-1H-imidazol-3-ium-2-yl)-1-phenylethanone is sourced from PubChem (CID 87884288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).