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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
Names and Synonyms:
Ajmaline
Ajmalan-17,21-diol, (17R,21α)-
Ajmaline
5H-6,10:11,12a-Dimethanoindolo[3,2-b]quinolizine, ajmalan-17,21-diol deriv.
(17R,21α)-Ajmalan-17,21-diol
Tachmalin
Rauwolfine
Gilurytmal
Cardiorythmine
Raugalline
Rauwolfin
Ajmalin
Ignazin
Merabitol
Rhytmaton
Rytmalin
Siddiqui
Takycor
(+)-Ajmaline
Ritmos
NSC 15627
Identifiers:
SMILES:
CC[C@H]1C2C[C@H]3[C@@H]4N(C)c5ccccc5C45C[C@@H](C2[C@H]5O)N3[C@@H]1O
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
Key Properties
Melting Point
206 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.44 g/mol | CAS Common Chemistry |
| 326.199428072 g/mol | RDKit | |
| 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 |
| LogP | 1.5545 | RDKit |
| Molar Refractivity | 91.73460000000004 | RDKit |
