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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
Names and Synonyms:
Loperamide Hydrochloride
1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-, hydrochloride (1:1)
1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-, monohydrochloride
4-(p-Chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-1-piperidinobutyramide hydrochloride
Loperamide hydrochloride
R 18553
Lopemin
Imodium
Loperazine
Lopodium
PJ 185
Arret
Imosec
Fortasec
Maalox Antidiarrheal
Imossel
Blox
Tebloc
Dissenten
Suprasec
Loperyl
Brek
Lopemid
Imodium A-D
NSC 696356
Identifiers:
SMILES:
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
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
Key Properties
Melting Point
222-223 °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 | 513.51 g/mol | CAS Common Chemistry |
| 513.5090000000002 g/mol | RDKit | |
| 512.199733688 g/mol | RDKit | |
| 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 |
| LogP | 5.5098000000000065 | RDKit |
| Molar Refractivity | 145.2457999999998 | RDKit |
