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Molecule
Lobeline Sulfate
CAS: 134-64-5 · C22H29NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134-64-5
- Molecular Formula
- C22H29NO6S
- Molecular Mass
- 435.54 g/mol
Identifiers
CAS Registry Number
134-64-5
SMILES
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1.O=S(=O)(O)O
InChI Key
BEDBXOIWRNCGAU-NFQNBQCWSA-N
InChI
InChI=1S/C22H27NO2.H2O4S/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;1-5(2,3)4/h2-7,9-12,19-21,24H,8,13-16H2,1H3;(H2,1,2,3,4)/t19-,20+,21-;/m0./s1
Names and Synonyms
- Lobeline Sulfate Synonym
- Ethanone, 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenyl-, sulfate (2:1) Synonym
- Lobeline, sulfate (2:1) (salt) Synonym
- Ethanone, 2-[6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl]-1-phenyl-, [2R-[2α,6α(S*)]]-, sulfate (2:1) (salt) Synonym
- Ethanone, 2-[(2R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenyl-, sulfate (2:1) (salt) Synonym
- Bantron Synonym
- Lobeline sulfate Synonym
- Lobidan Synonym
- Toban Synonym
- Lobeton Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 435.54 g/mol | CAS Common Chemistry |
| 435.5420000000001 g/mol | RDKit | |
| 435.542 g/mol | RDKit | |
| 435.535 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H27NO2.H2O4S/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;1-5(2,3)4/h2-7,9-12,19-21,24H,8,13-16H2,1H3;(H2,1,2,3,4)/t19-,20+,21-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BEDBXOIWRNCGAU-NFQNBQCWSA-N | CAS Common Chemistry |
| Name | Lobeline sulfate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.14000000000001 Ų | RDKit |
| 115.14 Ų | RDKit | |
| LogP | 3.5832000000000015 | RDKit |
| 3.5832 | RDKit | |
| Molar Refractivity | 114.77570000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 435.1715586479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 435.54 g/mol. Edit any field — others recompute live.
