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Molecule
Tegaserod Maleate
CAS: 189188-57-6 · C20H27N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 189188-57-6
- Molecular Formula
- C20H27N5O5
- Molecular Mass
- 417.47 g/mol
Identifiers
CAS Registry Number
189188-57-6
SMILES
CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12.O=C(O)/C=CC(=O)O
InChI Key
CPDDZSSEAVLMRY-BTJKTKAUSA-N
InChI
InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Tegaserod Maleate Common Name
- Hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, (2Z)-2-butenedioate (1:1) Synonym
- Hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-, (Z)-2-butenedioate (1:1) Synonym
- SDZ-HTF 919 Synonym
- Zelmac Synonym
- HTF 919 Synonym
- Zelnorm Synonym
- Tegaserod maleate Synonym
- Tegaserod hydrogen maleate Synonym
- Tegibs 6 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 417.47 g/mol | CAS Common Chemistry |
| 417.46600000000024 g/mol | RDKit | |
| 417.466 g/mol | RDKit | |
| 418.474 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.N=C(NN=CC1=CNC=2C=CC(OC)=CC12)NCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=CPDDZSSEAVLMRY-BTJKTKAUSA-N | CAS Common Chemistry |
| Name | Tegaserod maleate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 159.89000000000001 Ų | RDKit |
| 159.89 Ų | RDKit | |
| 144.25 Ų | chempirical lib | |
| LogP | 2.52637 | RDKit |
| 2.5264 | RDKit | |
| Molar Refractivity | 115.2464000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 417.2012189639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 417.47 g/mol. Edit any field — others recompute live.
