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Molecule
Piperidine, 4-(5H-Dibenzo[A,D]Cyclohepten-5-Ylidene)-1-Methyl-, Hydrochloride, Hydrate (2:2:3)
CAS: 41354-29-4 · C21H24ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41354-29-4
- Molecular Formula
- C21H24ClNO
- Molecular Mass
- 341.88 g/mol
Identifiers
CAS Registry Number
41354-29-4
SMILES
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl.O
InChI Key
PFQPCBUPUOPHGM-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N.ClH.H2O/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;1H2
Names and Synonyms
- Piperidine, 4-(5H-Dibenzo[A,D]Cyclohepten-5-Ylidene)-1-Methyl-, Hydrochloride, Hydrate (2:2:3) Systematic Name
- Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride, hydrate (2:2:3) Synonym
- Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride, hydrate (2:3) Synonym
- Cyproheptadine hydrochloride sesquihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.88 g/mol | CAS Common Chemistry |
| 341.8820000000002 g/mol | RDKit | |
| 341.882 g/mol | RDKit | |
| 341.879 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O.C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N.ClH.H2O/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;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PFQPCBUPUOPHGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-, hydrochloride, hydrate (2:2:3) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.74 Ų | RDKit |
| LogP | 4.295000000000005 | RDKit |
| 4.295 | RDKit | |
| Molar Refractivity | 105.42680000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 341.15464206799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 341.88 g/mol. Edit any field — others recompute live.
