1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide

C19H22BrNO2 — CID 174526746

IUPAC1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
SMILESC=C[N+](C)(C)C.O=C(C(=O)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C14H10O2.C5H12N.BrH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-6(2,3)4;/h1-10H;5H,1H2,2-4H3;1H/q;+1;/p-1
InChIKeyJYSRVKRHJIBYBW-UHFFFAOYSA-M
MW376.29 g/mol
LogP0.59
Rot. Bonds4

About 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide

1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide (PubChem CID 174526746) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide.

Molecular Properties

Compound Name1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
PubChem CID174526746
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Name1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
SMILESC=C[N+](C)(C)C.O=C(C(=O)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C14H10O2.C5H12N.BrH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-6(2,3)4;/h1-10H;5H,1H2,2-4H3;1H/q;+1;/p-1
InChIKeyJYSRVKRHJIBYBW-UHFFFAOYSA-M
XLogP0.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
CID 70188941
2-(dimethylamino)-1-phenylpenta-2,4-dien-1-one
CID 173287666
1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
ethane;1-phenylpropane-1,2-dione
CID 91588764

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide?
The IUPAC name of 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide (CID 174526746) is 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide.
What is the SMILES notation for 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide?
The canonical SMILES for 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide is C=C[N+](C)(C)C.O=C(C(=O)c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide?
The InChIKey is JYSRVKRHJIBYBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O2.C5H12N.BrH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-6(2,3)4;/h1-10H;5H,1H2,2-4H3;1H/q;+1;/p-1.
What are the key properties of 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide?
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide has a molecular weight of 376.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide is sourced from PubChem (CID 174526746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).