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Ethanaminium, N,N-Diethyl-2-[(2-Hydroxy-2,2-Diphenylacetyl)Oxy]-N-Methyl-, Bromide (1:1)
CAS: 3166-62-9 | C21H28BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3166-62-9
Molecular Formula:
C21H28BrNO3
Molecular Mass:
422.36 g/mol
Names and Synonyms:
Ethanaminium, N,N-Diethyl-2-[(2-Hydroxy-2,2-Diphenylacetyl)Oxy]-N-Methyl-, Bromide (1:1)
Ethanaminium, N,N-diethyl-2-[(2-hydroxy-2,2-diphenylacetyl)oxy]-N-methyl-, bromide (1:1)
Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, benzilate
Ethanaminium, N,N-diethyl-2-[(hydroxydiphenylacetyl)oxy]-N-methyl-, bromide
Diethyl(2-hydroxyethyl)methylammonium bromide, benzilate
Diethylaminoethyl diphenylglycolate methobromide
Paragone
ENT 26656
Finalin
Alsain
Apulcin
Final
Sanrine
Semulgin
Gastrimade
Igsain
Neo-aspamin
Noinarin
Benactyzine methobromide
Filcilin
Methylbenactyzium bromide
Spatomac
Identifiers:
SMILES:
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C21H28NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
Key Properties
Melting Point
169-170 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.36 g/mol | CAS Common Chemistry |
| 422.36300000000006 g/mol | RDKit | |
| 421.125255856 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC[N+](C)(CC)CC)C(O)(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DKMVJQCQTCLYIF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | Ethanaminium, N,N-diethyl-2-[(2-hydroxy-2,2-diphenylacetyl)oxy]-N-methyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.04389999999999916 | RDKit |
| Molar Refractivity | 98.97520000000006 | RDKit |
