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Molecule
Dimethindene Maleate
CAS: 3614-69-5 · C24H28N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3614-69-5
- Molecular Formula
- C24H28N2O4
- Molecular Mass
- 408.50 g/mol
Identifiers
CAS Registry Number
3614-69-5
SMILES
CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=CC(=O)O
InChI Key
SWECWXGUJQLXJF-BTJKTKAUSA-N
InChI
InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Dimethindene Maleate Common Name
- 1H-Indene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-, (2Z)-2-butenedioate (1:1) Synonym
- Pyridine, 2-[1-[2-[2-(dimethylamino)ethyl]inden-3-yl]ethyl]-, maleate (1:1) Synonym
- 1H-Indene-2-ethanamine, N,N-dimethyl-3-[1-(2-pyridinyl)ethyl]-, (Z)-2-butenedioate (1:1) Synonym
- Pyridine, 2-[1-[2-(dimethylaminoethyl)inden-3-yl]ethyl]-, maleate Synonym
- Su-6518 Synonym
- Dimethindene maleate Synonym
- Dimethpyrindene maleate Synonym
- 2-[1-[2-(2-Dimethylaminoethyl)inden-3-yl]ethyl]pyridine maleate Synonym
- Forhistal maleate Synonym
- Fenistil Synonym
- Fenistil-retard Synonym
- Dimethinden maleate Synonym
- Fenostil Synonym
- NSC 107677 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.50 g/mol | CAS Common Chemistry |
| 408.4980000000001 g/mol | RDKit | |
| 408.498 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.N=1C=CC=CC1C(C=2C=3C=CC=CC3CC2CCN(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=SWECWXGUJQLXJF-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C | CAS Common Chemistry |
| Name | Dimethindene maleate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.73 Ų | RDKit |
| 89.97 Ų | chempirical lib | |
| LogP | 3.858500000000002 | RDKit |
| 3.8585 | RDKit | |
| 3.84 | chempirical lib | |
| Molar Refractivity | 117.3006000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 408.2049073759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 408.50 g/mol. Edit any field — others recompute live.
