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Molecule
Basic Red 46
CAS: 12221-69-1 · C18H21BrN6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 12221-69-1
- Molecular Formula
- C18H21BrN6
- Molecular Mass
- 401.31 g/mol
Identifiers
CAS Registry Number
12221-69-1
SMILES
Cn1cnn(C)c1=NN=C1C=CC(=[N+](C)Cc2ccccc2)C=C1.[Br-]
InChI Key
SYHRPJPCZWZVSR-UHFFFAOYSA-M
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
Names and Synonyms
- Basic Red 46 Common Name
- 4H-1,2,4-Triazolium, 1,4-dimethyl-5-[2-[4-[methyl(phenylmethyl)amino]phenyl]diazenyl]-, bromide (1:1) Synonym
- 1H-1,2,4-Triazolium, 1,4-dimethyl-5-[[4-[methyl(phenylmethyl)amino]phenyl]azo]-, bromide Synonym
- C.I. Basic Red 46 Synonym
- Maxilon Red GRL Synonym
- Basic Red 46 Synonym
- Synacril Red G Synonym
- Kayacryl Red GRL-ED Synonym
- Sandocryl Red B-RLE Synonym
- Astrazon Red FBL Synonym
- Kayacryl Red GRL Synonym
- Estrol Red N-GSL Synonym
- Astrazon Red FBLN Synonym
- C.I. 110825 Synonym
- Diacryl Red GRL-N Synonym
- Basic Red 113 Synonym
- C.I. Basic Red 113 Synonym
- Anilan Red GRL Synonym
- Cationic Red SD-GRL Synonym
- Cationic Red GRL Synonym
- Cationic Red X-GRL Synonym
- Red X-GRL Synonym
- Kayacryl Red GRL-N Synonym
- Disperse Cationic Red SD-GRL Synonym
- Maxilon Red GRL Pearls Synonym
- Sevron Fast Red GRL 200% Synonym
- Asucryl Red GRL Synonym
- R X-GRL Synonym
- Dystar Red FBL Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.31 g/mol | CAS Common Chemistry |
| 401.312 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 |
| 3 | 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 |
| -1.5712 | RDKit | |
| Molar Refractivity | 94.79440000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 400.10110677200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 401.31 g/mol. Edit any field — others recompute live.
