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Molecule
Propantheline Bromide
CAS: 50-34-0 · C23H30BrNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-34-0
- Molecular Formula
- C23H30BrNO3
- Molecular Mass
- 448.40 g/mol
Identifiers
CAS Registry Number
50-34-0
SMILES
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
InChI Key
XLBIBBZXLMYSFF-UHFFFAOYSA-M
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
Names and Synonyms
- Propantheline Bromide Common Name
- 2-Propanaminium, N-methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-, bromide (1:1) Synonym
- Ammonium, (2-hydroxyethyl)diisopropylmethyl-, bromide, xanthene-9-carboxylate Synonym
- (2-Hydroxyethyl)diisopropylmethylammonium bromide xanthene-9-carboxylate Synonym
- 2-Propanaminium, N-methyl-N-(1-methylethyl)-N-[2-[(9H-xanthen-9-ylcarbonyl)oxy]ethyl]-, bromide Synonym
- Xanthene-9-carboxylic acid, ester with (2-hydroxyethyl)diisopropylmethylammonium bromide Synonym
- β-Diisopropylaminoethyl xanthene-9-carboxylate methobromide Synonym
- Neopepulsan Synonym
- Pro-Banthine Synonym
- Propantheline bromide Synonym
- Prodixamon Synonym
- Ketaman Synonym
- Pantheline Synonym
- Pervagal Synonym
- Pro-Gastron Synonym
- Ercorax Synonym
- Propantel Synonym
- Ercotina Synonym
- SC 3171 Synonym
- Kivatin Synonym
- Pantas Synonym
- Corrigast Synonym
- Neo-Metantyl Synonym
- L 113 Synonym
- L 113 (leveling agent) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.40 g/mol | CAS Common Chemistry |
| 448.4010000000001 g/mol | RDKit | |
| 448.401 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 447.14090592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 448.40 g/mol. Edit any field — others recompute live.
