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Molecule
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
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Basic Information
- CAS Registry Number
- 3166-62-9
- Molecular Formula
- C21H28BrNO3
- Molecular Mass
- 422.36 g/mol
Identifiers
CAS Registry Number
3166-62-9
SMILES
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
DKMVJQCQTCLYIF-UHFFFAOYSA-M
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
Names and Synonyms
- Ethanaminium, N,N-Diethyl-2-[(2-Hydroxy-2,2-Diphenylacetyl)Oxy]-N-Methyl-, Bromide (1:1) Systematic Name
- Ethanaminium, N,N-diethyl-2-[(2-hydroxy-2,2-diphenylacetyl)oxy]-N-methyl-, bromide (1:1) Synonym
- Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, benzilate Synonym
- Ethanaminium, N,N-diethyl-2-[(hydroxydiphenylacetyl)oxy]-N-methyl-, bromide Synonym
- Diethyl(2-hydroxyethyl)methylammonium bromide, benzilate Synonym
- Diethylaminoethyl diphenylglycolate methobromide Synonym
- Paragone Synonym
- ENT 26656 Synonym
- Finalin Synonym
- Alsain Synonym
- Apulcin Synonym
- Final Synonym
- Sanrine Synonym
- Semulgin Synonym
- Gastrimade Synonym
- Igsain Synonym
- Neo-aspamin Synonym
- Noinarin Synonym
- Benactyzine methobromide Synonym
- Filcilin Synonym
- Methylbenactyzium bromide Synonym
- Spatomac Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.36 g/mol | CAS Common Chemistry |
| 422.36300000000006 g/mol | RDKit | |
| 422.363 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 |
| -0.0439 | RDKit | |
| Molar Refractivity | 98.97520000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 421.125255856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 422.36 g/mol. Edit any field — others recompute live.
