trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide

C17H20BrNO — CID 87920507

IUPACtrimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide
SMILESC[N+](C)(C)C(C(=O)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C17H20NO.BrH/c1-18(2,3)16(14-10-6-4-7-11-14)17(19)15-12-8-5-9-13-15;/h4-13,16H,1-3H3;1H/q+1;/p-1
InChIKeyRWPXEMCFPJJBRF-UHFFFAOYSA-M
MW334.26 g/mol
LogP0.32
Rot. Bonds4

About trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide

trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide (PubChem CID 87920507) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide
PubChem CID87920507
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Nametrimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide
SMILESC[N+](C)(C)C(C(=O)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C17H20NO.BrH/c1-18(2,3)16(14-10-6-4-7-11-14)17(19)15-12-8-5-9-13-15;/h4-13,16H,1-3H3;1H/q+1;/p-1
InChIKeyRWPXEMCFPJJBRF-UHFFFAOYSA-M
XLogP0.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174440021
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CID 11360131
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2R,3S)-2-methyl-1,3-diphenyl-3-pyrrolidin-1-ylpropan-1-one
CID 10637492
3-methyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
CID 69248199
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
dimethyl-[(2R)-1-oxo-1,3,3-triphenylpropan-2-yl]azanium
CID 2093668
1,2-diphenylpentane-1,4-dione
CID 13184730
2-(benzenesulfinyl)-1,2-diphenylethanone
CID 11131014

Frequently Asked Questions

What is the IUPAC name of trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide?
The IUPAC name of trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide (CID 87920507) is trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide.
What is the SMILES notation for trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide?
The canonical SMILES for trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide is C[N+](C)(C)C(C(=O)c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide?
The InChIKey is RWPXEMCFPJJBRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20NO.BrH/c1-18(2,3)16(14-10-6-4-7-11-14)17(19)15-12-8-5-9-13-15;/h4-13,16H,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide?
trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide has a molecular weight of 334.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(2-oxo-1,2-diphenylethyl)azanium bromide is sourced from PubChem (CID 87920507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).