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Propantheline Bromide
CAS: 50-34-0 | C23H30BrNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-34-0
Molecular Formula:
C23H30BrNO3
Molecular Mass:
448.40 g/mol
Names and Synonyms:
Propantheline Bromide
2-Propanaminium, N-methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-, bromide (1:1)
Ammonium, (2-hydroxyethyl)diisopropylmethyl-, bromide, xanthene-9-carboxylate
(2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate
2-Propanaminium, N-methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-, bromide
Xanthene-9-carboxylic acid, ester with (2-hydroxyethyl)diisopropylmethylammonium bromide
β-Diisopropylaminoethyl xanthene-9-carboxylate methobromide
Neopepulsan
Pro-Banthine
Propantheline bromide
Prodixamon
Ketaman
Pantheline
Pervagal
Pro-Gastron
Ercorax
Propantel
Ercotina
SC 3171
Kivatin
Pantas
Corrigast
Neo-Metantyl
L 113
L 113 (leveling agent)
Identifiers:
SMILES:
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChI:
InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1
Key Properties
Melting Point
159.5 °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 | 448.40 g/mol | CAS Common Chemistry |
| 448.4010000000001 g/mol | RDKit | |
| 447.14090592 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC[N+](C)(C(C)C)C(C)C)C1C=2C=CC=CC2OC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XLBIBBZXLMYSFF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 159.5 °C | CAS Common Chemistry |
| Name | Propantheline bromide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7348 | RDKit |
| Molar Refractivity | 107.08340000000007 | RDKit |
