Back to Search
Molecule
Loperamide Hydrochloride
CAS: 34552-83-5 · C29H34Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34552-83-5
- Molecular Formula
- C29H34Cl2N2O2
- Molecular Mass
- 513.51 g/mol
Identifiers
CAS Registry Number
34552-83-5
SMILES
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChI Key
PGYPOBZJRVSMDS-UHFFFAOYSA-N
InChI
InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H
Names and Synonyms
- Loperamide Hydrochloride Synonym
- 1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-, hydrochloride (1:1) Synonym
- 1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-, monohydrochloride Synonym
- 4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-1-piperidinobutyramide hydrochloride Synonym
- Loperamide hydrochloride Synonym
- R 18553 Synonym
- Lopemin Synonym
- Imodium Synonym
- Loperazine Synonym
- Lopodium Synonym
- PJ 185 Synonym
- Arret Synonym
- Imosec Synonym
- Fortasec Synonym
- Maalox Antidiarrheal Synonym
- Imossel Synonym
- Blox Synonym
- Tebloc Synonym
- Dissenten Synonym
- Suprasec Synonym
- Loperyl Synonym
- Brek Synonym
- Lopemid Synonym
- Imodium A-D Synonym
- NSC 696356 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.51 g/mol | CAS Common Chemistry |
| 513.5090000000002 g/mol | RDKit | |
| 513.509 g/mol | RDKit | |
| 513.503 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N(C)C)C(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(O)(C4=CC=C(Cl)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PGYPOBZJRVSMDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | Loperamide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.78 Ų | RDKit |
| 43.32 Ų | chempirical lib | |
| LogP | 5.5098000000000065 | RDKit |
| 5.5098 | RDKit | |
| Molar Refractivity | 145.2457999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3448 | RDKit |
| 0.34 | chempirical lib | |
| Exact Mass | 512.199733688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 513.51 g/mol. Edit any field — others recompute live.
