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1H-Imidazolium, 2-[2-(4-Aminophenyl)Diazenyl]-1,3-Dimethyl-, Chloride (1:1)
CAS: 97404-02-9 | C11H14ClN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97404-02-9
Molecular Formula:
C11H14ClN5
Molecular Mass:
251.72 g/mol
Names and Synonyms:
1H-Imidazolium, 2-[2-(4-Aminophenyl)Diazenyl]-1,3-Dimethyl-, Chloride (1:1)
1H-Imidazolium, 2-[2-(4-aminophenyl)diazenyl]-1,3-dimethyl-, chloride (1:1)
1H-Imidazolium, 2-[(4-aminophenyl)azo]-1,3-dimethyl-, chloride
Flame Orange
Identifiers:
SMILES:
Cl.Cn1ccn(C)c1=NN=C1C=CC(=N)C=C1
InChI:
InChI=1S/C11H13N5.ClH/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;/h3-8,12H,1-2H3;1H
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 | 251.72 g/mol | CAS Common Chemistry |
| 251.72100000000003 g/mol | RDKit | |
| 251.09377312799998 g/mol | RDKit | |
| Canonical SMILES | [Cl-].N(=NC=1N(C=C[N+]1C)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N5.ClH/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;/h3-8,12H,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KEVCVWPVGPWWOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazolium, 2-[2-(4-aminophenyl)diazenyl]-1,3-dimethyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.43 Ų | RDKit |
| LogP | 1.18787 | RDKit |
| Molar Refractivity | 70.6367 | RDKit |
