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Molecule
(-)-Lobeline Hydrochloride
CAS: 134-63-4 · C22H28ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134-63-4
- Molecular Formula
- C22H28ClNO2
- Molecular Mass
- 373.92 g/mol
Identifiers
CAS Registry Number
134-63-4
SMILES
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1.Cl
InChI Key
MKMYPTLXLWOUSO-NFQNBQCWSA-N
InChI
InChI=1S/C22H27NO2.ClH/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18;/h2-7,9-12,19-21,24H,8,13-16H2,1H3;1H/t19-,20+,21-;/m0./s1
Names and Synonyms
- (-)-Lobeline Hydrochloride Synonym
- Ethanone, 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenyl-, hydrochloride (1:1) Synonym
- Lobeline, hydrochloride Synonym
- Ethanone, 2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl]-1-phenyl-, hydrochloride, [2R-[2α,6α(S*)]]- Synonym
- Ethanone, 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenyl-, hydrochloride Synonym
- (-)-Lobeline hydrochloride Synonym
- Lobelin hydrochloride Synonym
- (-)-α-Lobeline hydrochloride Synonym
- Zoolobelin Synonym
- Lobron Synonym
- VUF 10751 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.92 g/mol | CAS Common Chemistry |
| 373.92400000000004 g/mol | RDKit | |
| 373.924 g/mol | RDKit | |
| 373.921 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H27NO2.ClH/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18;/h2-7,9-12,19-21,24H,8,13-16H2,1H3;1H/t19-,20+,21-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKMYPTLXLWOUSO-NFQNBQCWSA-N | CAS Common Chemistry |
| Melting Point | 178-180 °C | CAS Common Chemistry |
| Name | (-)-Lobeline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 4.657800000000006 | RDKit |
| 4.6578 | RDKit | |
| Molar Refractivity | 107.84630000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 373.180856816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 373.92 g/mol. Edit any field — others recompute live.
