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Molecule
Trimebutine Maleate
CAS: 34140-59-5 · C26H33NO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34140-59-5
- Molecular Formula
- C26H33NO9
- Molecular Mass
- 503.55 g/mol
Identifiers
CAS Registry Number
34140-59-5
SMILES
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=CC(=O)O
InChI Key
FSRLGULMGJGKGI-BTJKTKAUSA-N
InChI
InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Trimebutine Maleate Synonym
- Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester, (2Z)-2-butenedioate (1:1) Synonym
- Benzoic acid, 3,4,5-trimethoxy-, β-(dimethylamino)-β-ethylphenethyl ester maleate (1:1) Synonym
- Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester, (Z)-2-butenedioate (1:1) Synonym
- Trimebutine maleate Synonym
- Debridat Synonym
- Dromostat Synonym
- TM 906 Synonym
- Spabucol Synonym
- Cerekinon Synonym
- Polibutin Synonym
- Digerent Synonym
- Foldox Synonym
- Trimedat Synonym
- Gast-Reg Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 503.55 g/mol | CAS Common Chemistry |
| 503.5480000000002 g/mol | RDKit | |
| 503.548 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C(OCC(C=1C=CC=CC1)(N(C)C)CC)C2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=FSRLGULMGJGKGI-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Name | Trimebutine maleate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.83 Ų | RDKit |
| 131.6 Ų | chempirical lib | |
| LogP | 3.448100000000001 | RDKit |
| 3.4481 | RDKit | |
| 3.78 | chempirical lib | |
| Molar Refractivity | 132.89010000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3462 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 503.215531636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 503.55 g/mol. Edit any field — others recompute live.
