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Basic Red 46
CAS: 12221-69-1 | C18H21BrN6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
12221-69-1
Molecular Formula:
C18H21BrN6
Molecular Mass:
401.31 g/mol
Names and Synonyms:
Basic Red 46
4H-1,2,4-Triazolium, 1,4-dimethyl-5-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, bromide (1:1)
1H-1,2,4-Triazolium, 1,4-dimethyl-5-[[4-[methyl(phenylmethyl)amino]phenyl]azo]-, bromide
C.I. Basic Red 46
Maxilon Red GRL
Basic Red 46
Synacril Red G
Kayacryl Red GRL-ED
Sandocryl Red B-RLE
Astrazon Red FBL
Kayacryl Red GRL
Estrol Red N-GSL
Astrazon Red FBLN
C.I. 110825
Diacryl Red GRL-N
Basic Red 113
C.I. Basic Red 113
Anilan Red GRL
Cationic Red SD-GRL
Cationic Red GRL
Cationic Red X-GRL
Red X-GRL
Kayacryl Red GRL-N
Disperse Cationic Red SD-GRL
Maxilon Red GRL Pearls
Sevron Fast Red GRL 200%
Asucryl Red GRL
R X-GRL
Dystar Red FBL
Identifiers:
SMILES:
Cn1cnn(C)c1=NN=C1C=CC(=[N+](C)Cc2ccccc2)C=C1.[Br-]
InChI:
InChI=1S/C18H21N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14H,13H2,1-3H3;1H/q+1;/p-1
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 | 401.31 g/mol | CAS Common Chemistry |
| 401.312 g/mol | RDKit | |
| 400.10110677200004 g/mol | RDKit | |
| Canonical SMILES | [Br-].N(=NC=1N(N=C[N+]1C)C)C2=CC=C(C=C2)N(C)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N6.BrH/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;/h4-12,14H,13H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SYHRPJPCZWZVSR-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Basic Red 46 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.48 Ų | RDKit |
| LogP | -1.5711999999999966 | RDKit |
| Molar Refractivity | 94.79440000000005 | RDKit |
