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Berenil
CAS: 908-54-3 | C18H22N8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
908-54-3
Molecular Formula:
C18H22N8O3
Molecular Mass:
398.43 g/mol
Names and Synonyms:
Berenil
Glycine, N-acetyl-, compd. with 4,4′-(1-triazene-1,3-diyl)bis[benzenecarboximidamide] (2:1)
Glycine, N-acetyl-, compd. with 4,4′-(diazoamino)dibenzamidine (2:1)
Glycine, N-acetyl-, compd. with 4,4′-(azoamino)dibenzamidine
Benzamidine, 4,4′-diazoaminodi-, diaceturate
Benzamidine, 4,4′-(diazoamino)di-, compd. with N-acetylglycine (1:2)
Benzenecarboximidamide, 4,4′-(1-triazene-1,3-diyl)bis-, compd. with N-acetylglycine (1:2)
Azidin
Azidine
Di-(4-amidinophenyl)-triazine-(N-1,3)-diaceturate
Berenil
Diminazene diaceturate
Diminazene aceturate
Diminazine aceturate
4,4′-Diamidinodiazoaminobenzene diaceturate
4,4′-(Diazoamino)dibenzamidine diaceturate
1,3-Bis(p-amidinophenyl)triazene bis(N-acetylglycinate)
1,3-Bis[4-guanylphenyl]triazene diaceturate
p,p′-Diguanyldiazoaminobenzene diaceturate
Ganasag
Ganaseg
Beronal
Diaminazene aceturate
Veriben
Diminazine diaceturate
Diminasan
Fatrybanil
Tricip Plus
Neozidin-M
Identifiers:
SMILES:
CC(O)=NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1
InChI:
InChI=1S/C14H15N7.C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2H2,1H3,(H,5,6)(H,7,8)
Key Properties
Melting Point
202 °C
CAS Common Chemistry
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 | 398.43 g/mol | CAS Common Chemistry |
| 398.42700000000013 g/mol | RDKit | |
| 398.18148656400007 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C.N=C(N)C1=CC=C(N=NNC2=CC=C(C=C2)C(=N)N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N7.C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2H2,1H3,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=XJLITJHUQRBWPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C | CAS Common Chemistry |
| Name | Berenil | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 206.38000000000002 Ų | RDKit |
| LogP | 2.4129400000000008 | RDKit |
| Molar Refractivity | 111.29550000000002 | RDKit |
