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Molecule
Cinepazide Maleate
CAS: 26328-04-1 · C26H35N3O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26328-04-1
- Molecular Formula
- C26H35N3O9
- Molecular Mass
- 533.58 g/mol
Identifiers
CAS Registry Number
26328-04-1
SMILES
COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC.O=C(O)/C=CC(=O)O
InChI Key
XSTJTOKYCAJVMJ-BTJKTKAUSA-N
InChI
InChI=1S/C22H31N3O5.C4H4O4/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;5-3(6)1-2-4(7)8/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Cinepazide Maleate Synonym
- 2-Propen-1-one, 1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl)-, (2Z)-2-butenedioate (1:1) Synonym
- Piperazine, 1-[(1-pyrrolidinylcarbonyl)methyl]-4-(3,4,5-trimethoxycinnamoyl)-, maleate (1:1) Synonym
- Piperazine, 1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-, (Z)-2-butenedioate (1:1) Synonym
- Piperazine, 1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-4-[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-, (2Z)-2-butenedioate (1:1) Synonym
- Cinepazide maleate Synonym
- Brendil Synonym
- Vasodistal Synonym
- MD 67350 Synonym
- NSC 291562 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 533.58 g/mol | CAS Common Chemistry |
| 533.5780000000004 g/mol | RDKit | |
| 533.578 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C(C=CC=1C=C(OC)C(OC)=C(OC)C1)N2CCN(CC(=O)N3CCCC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H31N3O5.C4H4O4/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;5-3(6)1-2-4(7)8/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=XSTJTOKYCAJVMJ-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | Cinepazide maleate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 146.15 Ų | RDKit |
| 145.46 Ų | chempirical lib | |
| LogP | 1.204000000000002 | RDKit |
| 1.204 | RDKit | |
| Molar Refractivity | 138.3776 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 533.2373296999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 533.58 g/mol. Edit any field — others recompute live.
