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Diminazene
CAS: 536-71-0 | C14H15N7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
536-71-0
Molecular Formula:
C14H15N7
Molecular Mass:
281.32 g/mol
Names and Synonyms:
Diminazene
Benzenecarboximidamide, 4,4′-(1-triazene-1,3-diyl)bis-
Benzamidine, 4,4′-(diazoamino)di-
4,4′-(1-Triazene-1,3-diyl)bis[benzenecarboximidamide]
1,3-Bis(p-amidinophenyl)triazene
4,4′-Diamidinodiazoaminobenzene
Diminazene
WR 27800
MP 601206
Identifiers:
SMILES:
N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1
InChI:
InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
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 | 281.32 g/mol | CAS Common Chemistry |
| 281.32300000000004 g/mol | RDKit | |
| 281.13889348000004 g/mol | RDKit | |
| Canonical SMILES | N=C(N)C1=CC=C(N=NNC2=CC=C(C=C2)C(=N)N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=XNYZHCFCZNMTFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diminazene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.49 Ų | RDKit |
| LogP | 2.36554 | RDKit |
| Molar Refractivity | 83.0549 | RDKit |
