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Molecule
Berenil
CAS: 908-54-3 · C18H22N8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 908-54-3
- Molecular Formula
- C18H22N8O3
- Molecular Mass
- 398.43 g/mol
Identifiers
CAS Registry Number
908-54-3
SMILES
CC(O)=NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1
InChI Key
XJLITJHUQRBWPN-UHFFFAOYSA-N
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)
Names and Synonyms
- Berenil Synonym
- Glycine, N-acetyl-, compd. with 4,4′-(1-triazene-1,3-diyl)bis[benzenecarboximidamide] (2:1) Synonym
- Glycine, N-acetyl-, compd. with 4,4′-(diazoamino)dibenzamidine (2:1) Synonym
- Glycine, N-acetyl-, compd. with 4,4′-(azoamino)dibenzamidine Synonym
- Benzamidine, 4,4′-diazoaminodi-, diaceturate Synonym
- Benzamidine, 4,4′-(diazoamino)di-, compd. with N-acetylglycine (1:2) Synonym
- Benzenecarboximidamide, 4,4′-(1-triazene-1,3-diyl)bis-, compd. with N-acetylglycine (1:2) Synonym
- Azidin Synonym
- Azidine Synonym
- Di-(4-amidinophenyl)-triazine-(N-1,3)-diaceturate Synonym
- Berenil Synonym
- Diminazene diaceturate Synonym
- Diminazene aceturate Synonym
- Diminazine aceturate Synonym
- 4,4′-Diamidinodiazoaminobenzene diaceturate Synonym
- 4,4′-(Diazoamino)dibenzamidine diaceturate Synonym
- 1,3-Bis(p-amidinophenyl)triazene bis(N-acetylglycinate) Synonym
- 1,3-Bis[4-guanylphenyl]triazene diaceturate Synonym
- p,p′-Diguanyldiazoaminobenzene diaceturate Synonym
- Ganasag Synonym
- Ganaseg Synonym
- Beronal Synonym
- Diaminazene aceturate Synonym
- Veriben Synonym
- Diminazine diaceturate Synonym
- Diminasan Synonym
- Fatrybanil Synonym
- Tricip Plus Synonym
- Neozidin-M Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.43 g/mol | CAS Common Chemistry |
| 398.42700000000013 g/mol | RDKit | |
| 398.427 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 |
| 206.38 Ų | RDKit | |
| LogP | 2.4129400000000008 | RDKit |
| 2.4129 | RDKit | |
| Molar Refractivity | 111.29550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 398.18148656400007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 398.43 g/mol. Edit any field — others recompute live.
