Back to Search
Azatadine Maleate
CAS: 3978-86-7 | C24H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3978-86-7
Molecular Formula:
C24H26N2O4
Molecular Mass:
406.48 g/mol
Names and Synonyms:
Azatadine Maleate
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, (2Z)-2-butenedioate (1:2)
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidylidene)-, maleate (1:2)
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, (Z)-2-butenedioate (1:2)
Azatadine maleate
5-(4′-N-Methylpiperidylidene)-4-azo-10:11-dihydrodibenzocycloheptene dimaleate
Azatadine dimaleate
Sch 10649
Idulian
Optimine
Trinalin
Atoramin
Bonamid
Zadine
11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine dimaleate
Identifiers:
SMILES:
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=CC(=O)O
InChI:
InChI=1S/C20H22N2.C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Key Properties
Melting Point
152-154 °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 | 406.48 g/mol | CAS Common Chemistry |
| 406.4820000000002 g/mol | RDKit | |
| 406.1892573119999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.N1=CC=CC2=C1C(C=3C=CC=CC3CC2)=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2.C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=KGCJWSUJYBJBBW-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 152-154 °C | CAS Common Chemistry |
| Name | Azatadine maleate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.73 Ų | RDKit |
| LogP | 3.419500000000001 | RDKit |
| Molar Refractivity | 115.2516000000001 | RDKit |
