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Molecule
Azatadine Maleate
CAS: 3978-86-7 · C24H26N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3978-86-7
- Molecular Formula
- C24H26N2O4
- Molecular Mass
- 406.48 g/mol
Identifiers
CAS Registry Number
3978-86-7
SMILES
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1.O=C(O)/C=CC(=O)O
InChI Key
KGCJWSUJYBJBBW-BTJKTKAUSA-N
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-
Names and Synonyms
- Azatadine Maleate Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, (2Z)-2-butenedioate (1:2) Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidylidene)-, maleate (1:2) Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, (Z)-2-butenedioate (1:2) Synonym
- Azatadine maleate Synonym
- 5-(4′-N-Methylpiperidylidene)-4-azo-10:11-dihydrodibenzocycloheptene dimaleate Synonym
- Azatadine dimaleate Synonym
- Sch 10649 Synonym
- Idulian Synonym
- Optimine Synonym
- Trinalin Synonym
- Atoramin Synonym
- Bonamid Synonym
- Zadine Synonym
- 11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine dimaleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.48 g/mol | CAS Common Chemistry |
| 406.4820000000002 g/mol | RDKit | |
| 406.482 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 |
| 89.97 Ų | chempirical lib | |
| LogP | 3.419500000000001 | RDKit |
| 3.4195 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 115.2516000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 406.1892573119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 406.48 g/mol. Edit any field — others recompute live.
