Back to Search
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 Weight:
482.58400000000023 g/mol
Names and Synonyms:
Basic Blue 41
Benzothiazolium, 2-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]-6-methoxy-3-methyl-, methyl sulfate (1:1)
C.I. Basic Blue 41
Benzothiazolium, 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methyl-, methyl sulfate (salt)
Astrazon Blue FGGL
Maxilon Blue GRL
Basic Blue 41
Deorlene Fast Blue RL
Synacril Blue G
C.I. 11105
2-[[4-[Ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium methyl sulfate
Basacryl Blue X 3GL
Kayacryl Blue GRL
Aizen Cathilon Blue GRLH
Anilan Blue GRL
Crypur Blue GRL
Melacril Blue GRL
Diacryl Blue GRL-N
Basacryl Blue FD-X 3GL
Viocryl Blue AGL
Viocryl Blue AGL 300
Rifa Cationic Blue Blue GRL 300
Rifa Cationic Blue Blue GRL
Rifa Cationic Blue GRL
Basic Blue X-GRRL
Conbasic Blue DA
Cationic Blue X-GRRL
Apollo Cationic Blue GRL
Concordacryl Blue GRL
Blue X-GRL
Triacryl Blue GRL
Raincryl Blue GRL
Celasol Blue GRL
Hebeicryl Blue X-GRRL
Liquid Catonic Blue XL-GRL
Cationic Blue X-GRL
Dycosacryl Blue X-GRRL
Blue X-GRRL
Dyacryl Blue GRL
Suraj Cationic Blue GRL
Dycosacryl Blue X-GRL
Taiacryl Blue RGN-T
Cationic Blue O
Yogacryl Brilliant Blue GRL
Maxilon Blue GRL Pearl
Maxilon Blue GRL Granulated
Rifa Cationic Blue GRL 300
Cationic Blue 41
BB 41
BB 41 (dye)
Identifiers:
SMILES:
CC[N+](CCO)=C1C=CC(=NN=c2sc3cc(OC)ccc3n2C)C=C1.COS(=O)(=O)[O-]
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 482.58 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)([O-])OC.OCCN(C1=CC=C(N=NC=2SC=3C=C(OC)C=CC3[N+]2C)C=C1)CC None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=MHOFGBJTSNWTDT-UHFFFAOYSA-M None | Legacy Database |
| cas-name | Basic Blue 41 None | Legacy Database |
| LogP | 1.1898000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 482.58400000000023 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 482.1293765519999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 32 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 128.54999999999998 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 123.09340000000006 | RDKit |
