azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide

C20H26BrNO2 — CID 174431283

IUPACazane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide
SMILESBr.CCc1ccc(C(=O)C(=O)c2ccccc2)c(CC)c1CC.N
InChIInChI=1S/C20H22O2.BrH.H3N/c1-4-14-12-13-18(17(6-3)16(14)5-2)20(22)19(21)15-10-8-7-9-11-15;;/h7-13H,4-6H2,1-3H3;1H;1H3
InChIKeyXGDCGCLTEUORSS-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.18
Rot. Bonds6

About azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide

azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide (PubChem CID 174431283) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide.

Molecular Properties

Compound Nameazane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide
PubChem CID174431283
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC Nameazane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide
SMILESBr.CCc1ccc(C(=O)C(=O)c2ccccc2)c(CC)c1CC.N
InChIInChI=1S/C20H22O2.BrH.H3N/c1-4-14-12-13-18(17(6-3)16(14)5-2)20(22)19(21)15-10-8-7-9-11-15;;/h7-13H,4-6H2,1-3H3;1H;1H3
InChIKeyXGDCGCLTEUORSS-UHFFFAOYSA-N
XLogP5.18
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyl-3,4-diethylphenyl)-phenylmethanone
CID 175879744
azane;1-(2-ethenyl-3,4,5-triethylphenyl)-2-phenylethane-1,2-dione;hydrochloride
CID 173216030
1-phenyl-2-(2,3,4-triethyl-5-hydroxyphenyl)ethane-1,2-dione
CID 18520311
1,2-diethyl-3-(1-phenylethenyl)benzene
CID 18968379
1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
dinaphthalen-1-ylphosphoryl-(2,3,4-triethylphenyl)methanone
CID 90234060
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2,3-diethylphenyl)-phenylmethanone;phosphenous acid
CID 174596350
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide?
The IUPAC name of azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide (CID 174431283) is azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide.
What is the SMILES notation for azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide?
The canonical SMILES for azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide is Br.CCc1ccc(C(=O)C(=O)c2ccccc2)c(CC)c1CC.N.
What is the InChIKey of azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide?
The InChIKey is XGDCGCLTEUORSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2.BrH.H3N/c1-4-14-12-13-18(17(6-3)16(14)5-2)20(22)19(21)15-10-8-7-9-11-15;;/h7-13H,4-6H2,1-3H3;1H;1H3.
What are the key properties of azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide?
azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide has a molecular weight of 392.34 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-phenyl-2-(2,3,4-triethylphenyl)ethane-1,2-dione;hydrobromide is sourced from PubChem (CID 174431283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).