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Molecule
Triprolidine Hydrochloride Monohydrate
CAS: 6138-79-0 · C19H25ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6138-79-0
- Molecular Formula
- C19H25ClN2O
- Molecular Mass
- 332.88 g/mol
Identifiers
CAS Registry Number
6138-79-0
SMILES
Cc1ccc(/C(=CCN2CCCC2)c2ccccn2)cc1.Cl.O
InChI Key
CUZMOIXUFHOLLN-UMVVUDSKSA-N
InChI
InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;
Names and Synonyms
- Triprolidine Hydrochloride Monohydrate Common Name
- Pyridine, 2-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propen-1-yl]-, hydrochloride, hydrate (1:1:1) Synonym
- Pyridine, 2-[3-(1-pyrrolidinyl)-1-p-tolylpropenyl]-, monohydrochloride, monohydrate, stereoisomer Synonym
- Pyridine, 2-[1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-, monohydrochloride, monohydrate, (E)- Synonym
- Pyridine, 2-[(1E)-1-(4-methylphenyl)-3-(1-pyrrolidinyl)-1-propenyl]-, monohydrochloride, monohydrate Synonym
- Triprolidine hydrochloride monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 332.88 g/mol | CAS Common Chemistry |
| 332.875 g/mol | RDKit | |
| 332.872 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O.N=1C=CC=CC1C(=CCN2CCCC2)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;; | CAS Common Chemistry |
| InChI Key | InChIKey=CUZMOIXUFHOLLN-UMVVUDSKSA-N | CAS Common Chemistry |
| Name | Triprolidine hydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.63 Ų | RDKit |
| LogP | 3.5146200000000034 | RDKit |
| 3.5146 | RDKit | |
| Molar Refractivity | 99.03080000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 332.1655411 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.
External Resources
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MW = 332.88 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H25ClN2O.
