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Molecule
Yohimbine
CAS: 146-48-5 · C21H26N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 146-48-5
- Molecular Formula
- C21H26N2O3
- Molecular Mass
- 354.45 g/mol
Identifiers
CAS Registry Number
146-48-5
SMILES
COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChI Key
BLGXFZZNTVWLAY-SCYLSFHTSA-N
InChI
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
Names and Synonyms
- Yohimbine Synonym
- Yohimbol-16α-carboxylic acid, methyl ester Synonym
- Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv. Synonym
- Aphrodine Synonym
- Aphrosol Synonym
- Corynine Synonym
- Quebrachine Synonym
- Yohimbic acid methyl ester Synonym
- Yohimbine Synonym
- Quebrachin Synonym
- Yohimbin Synonym
- (+)-Yohimbine Synonym
- trans-Quinolizidine yohimbine Synonym
- Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16α,17α)- Synonym
- Yohimban-16α-carboxylic acid, 17α-hydroxy-, methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.45 g/mol | CAS Common Chemistry |
| 354.4500000000001 g/mol | RDKit | |
| 355.458 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N | CAS Common Chemistry |
| Melting Point | 241 °C | CAS Common Chemistry |
| Name | Yohimbine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.56 Ų | RDKit |
| 61.54 Ų | chempirical lib | |
| LogP | 2.6471000000000013 | RDKit |
| 2.6471 | RDKit | |
| Molar Refractivity | 98.66050000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 354.19434269199996 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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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 = 354.45 g/mol. Edit any field — others recompute live.
