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Molecule
Diminazene
CAS: 536-71-0 · C14H15N7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 536-71-0
- Molecular Formula
- C14H15N7
- Molecular Mass
- 281.32 g/mol
Identifiers
CAS Registry Number
536-71-0
SMILES
N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1
InChI Key
XNYZHCFCZNMTFY-UHFFFAOYSA-N
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)
Names and Synonyms
- Diminazene Synonym
- Benzenecarboximidamide, 4,4′-(1-triazene-1,3-diyl)bis- Synonym
- Benzamidine, 4,4′-(diazoamino)di- Synonym
- 4,4′-(1-Triazene-1,3-diyl)bis[benzenecarboximidamide] Synonym
- 1,3-Bis(p-amidinophenyl)triazene Synonym
- 4,4′-Diamidinodiazoaminobenzene Synonym
- Diminazene Synonym
- WR 27800 Synonym
- MP 601206 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.32 g/mol | CAS Common Chemistry |
| 281.32300000000004 g/mol | RDKit | |
| 281.323 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 |
| 2.3655 | RDKit | |
| Molar Refractivity | 83.0549 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 281.13889348000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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100
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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.
External Resources
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MW = 281.32 g/mol. Edit any field — others recompute live.
