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Molecule
Ajmaline
CAS: 4360-12-7 · C20H26N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4360-12-7
- Molecular Formula
- C20H26N2O2
- Molecular Mass
- 326.44 g/mol
Identifiers
CAS Registry Number
4360-12-7
SMILES
CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@@H](C2[C@H]5O)N3[C@@H]1O
InChI Key
CJDRUOGAGYHKKD-IWMNNKGHSA-N
InChI
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15-,16?,17-,18+,19+,20?/m0/s1
Names and Synonyms
- Ajmaline Synonym
- Ajmalan-17,21-diol, (17R,21α)- Synonym
- Ajmaline Synonym
- 5H-6,10:11,12a-Dimethanoindolo[3,2-b]quinolizine, ajmalan-17,21-diol deriv. Synonym
- (17R,21α)-Ajmalan-17,21-diol Synonym
- Tachmalin Synonym
- Rauwolfine Synonym
- Gilurytmal Synonym
- Cardiorythmine Synonym
- Raugalline Synonym
- Rauwolfin Synonym
- Ajmalin Synonym
- Ignazin Synonym
- Merabitol Synonym
- Rhytmaton Synonym
- Rytmalin Synonym
- Siddiqui Synonym
- Takycor Synonym
- (+)-Ajmaline Synonym
- Ritmos Synonym
- NSC 15627 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| Canonical SMILES | OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15-,16?,17-,18+,19+,20?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CJDRUOGAGYHKKD-IWMNNKGHSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Ajmaline | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.94 Ų | RDKit |
| 46.48 Ų | chempirical lib | |
| LogP | 1.5545 | RDKit |
| Molar Refractivity | 91.73460000000004 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 326.199428072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 326.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H26N2O2.
