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Robenidine Hydrochloride
CAS: 25875-50-7 | C15H14Cl3N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25875-50-7
Molecular Formula:
C15H14Cl3N5
Molecular Mass:
370.67 g/mol
Names and Synonyms:
Robenidine Hydrochloride
Carbonimidic dihydrazide, 2,2′-bis[(4-chlorophenyl)methylene]-, hydrochloride (1:1)
Guanidine, 1,3-bis[(p-chlorobenzylidene)amino]-, monohydrochloride
Carbonimidic dihydrazide, bis[(4-chlorophenyl)methylene]-, monohydrochloride
Robenzidene
Robenidine hydrochloride
1,3-Bis[(p-chlorobenzylidene)amino]guanidine monohydrochloride
Cycostat
NCL 812
2,2′-Bis[(4-chlorophenyl)methylene]carbonimidic dihydrazide hydrochloride
Identifiers:
SMILES:
Cl.N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1
InChI:
InChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H
Key Properties
Melting Point
289-290 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 370.67 g/mol | CAS Common Chemistry |
| 370.67100000000016 g/mol | RDKit | |
| 369.03147848799995 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(C=NNC(=N)NN=CC2=CC=C(Cl)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H | CAS Common Chemistry |
| InChI Key | InChIKey=LTWIBTYLSRDGHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 289-290 °C | CAS Common Chemistry |
| Name | Robenidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.63 Ų | RDKit |
| LogP | 3.897170000000002 | RDKit |
| Molar Refractivity | 99.33809999999998 | RDKit |
