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Basic Blue 41
CAS: 12270-13-2 | C20H26N4O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12270-13-2
- Molecular Formula
- C20H26N4O6S2
- Molecular Mass
- 482.58 g/mol
Identifiers
CAS Registry Number
12270-13-2
SMILES
CC[N+](CCO)=C1C=CC(=NN=c2sc3cc(OC)ccc3n2C)C=C1.COS(=O)(=O)[O-]
InChI Key
MHOFGBJTSNWTDT-UHFFFAOYSA-M
InChI
InChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2,3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
Names and Synonyms
- Basic Blue 41 Synonym
- Benzothiazolium, 2-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]-6-methoxy-3-methyl-, methyl sulfate (1:1) Synonym
- C.I. Basic Blue 41 Synonym
- Benzothiazolium, 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methyl-, methyl sulfate (salt) Synonym
- Astrazon Blue FGGL Synonym
- Maxilon Blue GRL Synonym
- Basic Blue 41 Synonym
- Deorlene Fast Blue RL Synonym
- Synacril Blue G Synonym
- C.I. 11105 Synonym
- 2-[[4-[Ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium methyl sulfate Synonym
- Basacryl Blue X 3GL Synonym
- Kayacryl Blue GRL Synonym
- Aizen Cathilon Blue GRLH Synonym
- Anilan Blue GRL Synonym
- Crypur Blue GRL Synonym
- Melacril Blue GRL Synonym
- Diacryl Blue GRL-N Synonym
- Basacryl Blue FD-X 3GL Synonym
- Viocryl Blue AGL Synonym
- Viocryl Blue AGL 300 Synonym
- Rifa Cationic Blue Blue GRL 300 Synonym
- Rifa Cationic Blue Blue GRL Synonym
- Rifa Cationic Blue GRL Synonym
- Basic Blue X-GRRL Synonym
- Conbasic Blue DA Synonym
- Cationic Blue X-GRRL Synonym
- Apollo Cationic Blue GRL Synonym
- Concordacryl Blue GRL Synonym
- Blue X-GRL Synonym
- Triacryl Blue GRL Synonym
- Raincryl Blue GRL Synonym
- Celasol Blue GRL Synonym
- Hebeicryl Blue X-GRRL Synonym
- Liquid Catonic Blue XL-GRL Synonym
- Cationic Blue X-GRL Synonym
- Dycosacryl Blue X-GRRL Synonym
- Blue X-GRRL Synonym
- Dyacryl Blue GRL Synonym
- Suraj Cationic Blue GRL Synonym
- Dycosacryl Blue X-GRL Synonym
- Taiacryl Blue RGN-T Synonym
- Cationic Blue O Synonym
- Yogacryl Brilliant Blue GRL Synonym
- Maxilon Blue GRL Pearl Synonym
- Maxilon Blue GRL Granulated Synonym
- Rifa Cationic Blue GRL 300 Synonym
- Cationic Blue 41 Synonym
- BB 41 Synonym
- BB 41 (dye) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.58 g/mol | CAS Common Chemistry |
| 482.58400000000023 g/mol | RDKit | |
| 482.584 g/mol | RDKit | |
| 483.455 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])OC.OCCN(C1=CC=C(N=NC=2SC=3C=C(OC)C=CC3[N+]2C)C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2,3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MHOFGBJTSNWTDT-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Basic Blue 41 | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.54999999999998 Ų | RDKit |
| 128.55 Ų | RDKit | |
| LogP | 1.1898000000000002 | RDKit |
| 1.1898 | RDKit | |
| Molar Refractivity | 123.09340000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 482.1293765519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
