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Tegaserod
CAS: 145158-71-0 | C16H23N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145158-71-0
Molecular Formula:
C16H23N5O
Molecular Mass:
301.39 g/mol
Names and Synonyms:
Tegaserod
Hydrazinecarboximidamide, 2-[(5-methoxy-1H-indol-3-yl)methylene]-N-pentyl-
2-[(5-Methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide
Tegaserod
Identifiers:
SMILES:
CCCCCNC(=N)NN=Cc1c[nH]c2ccc(OC)cc12
InChI:
InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.39 g/mol | CAS Common Chemistry |
| 301.3940000000001 g/mol | RDKit | |
| 301.190260356 g/mol | RDKit | |
| Canonical SMILES | N=C(NN=CC1=CNC=2C=CC(OC)=CC12)NCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21) | CAS Common Chemistry |
| InChI Key | InChIKey=IKBKZGMPCYNSLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tegaserod | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.29 Ų | RDKit |
| LogP | 2.8145700000000007 | RDKit |
| Molar Refractivity | 90.83480000000004 | RDKit |
