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Molecule
Cyproheptadine Hydrochloride
CAS: 969-33-5 · C21H22ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 969-33-5
- Molecular Formula
- C21H22ClN
- Molecular Mass
- 323.87 g/mol
Identifiers
CAS Registry Number
969-33-5
SMILES
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChI Key
ZPMVNZLARAEGHB-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H
Names and Synonyms
- Cyproheptadine Hydrochloride Common Name
- Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride (1:1) Synonym
- Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride Synonym
- Cyproheptadiene hydrochloride Synonym
- Periactin hydrochloride Synonym
- Cyproheptadine hydrochloride Synonym
- Periactin syrup Synonym
- Peritol Synonym
- Periactinol Synonym
- VUFB 3511 Synonym
- Nuran Synonym
- Periactin Synonym
- Cycloheptadine Hydrochloride Synonym
- Ciplactin Synonym
- Practin Synonym
- Triactin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.87 g/mol | CAS Common Chemistry |
| 323.86700000000013 g/mol | RDKit | |
| 323.867 g/mol | RDKit | |
| 323.864 g/mol | chempirical lib | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZPMVNZLARAEGHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254-256.5 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | Cyproheptadine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 5.119700000000004 | RDKit |
| 5.1197 | RDKit | |
| 5.05 | chempirical lib | |
| Molar Refractivity | 101.81300000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 323.14407738399996 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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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 = 323.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22ClN.
