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Remazol Brilliant Blue R
CAS: 2580-78-1 | C22H18N2Na2O11S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2580-78-1
Molecular Formula:
C22H18N2Na2O11S3
Molecular Weight:
628.5700000000004 g/mol
Names and Synonyms:
Remazol Brilliant Blue R
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, sodium salt (1:2)
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[m-[(2-hydroxyethyl)sulfonyl]anilino]-9,10-dioxo-, hydrogen sulfate (ester), disodium salt
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, disodium salt
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[m-[(2-hydroxyethyl)sulfonyl]anilino]-9,10-dioxo-, hydrogen sulfate, disodium salt
2-Anthraquinonesulfonic acid, 1-amino-4-[m-(2-hydroxyethylsulfonyl)anilino]-, hydrogen sulfate disodium salt
C.I. 61200
Cavalite Brilliant Blue R
Remalan Brilliant Blue R
1-Amino-4-[3-(β-sulfatoethylsulfonyl)anilino]-2-anthraquinonesulfonic acid disodium salt
C.I. Reactive Blue 19
Reactive Blue 19
Primazin Brilliant Blue RL
Sumifix Brilliant Blue R
Sumifix Brilliant Blue R(B)
Remazol Brilliant Blue R
Celmazol Brilliant Blue R
Remazol Brilliant Blue RN
Sumifix Brilliant Blue R Special
Ostazin Brilliant Blue VR
Diamira Brilliant Blue R
Remazol Brilliant Blue R Spec
Intracron Brilliant Blue VS-R
Diamira Brilliant Blue R-KN
Remazol Brilliant Blue R-KN
Remazol Brilliant Blue R-KN Liq 40
Remazol Brilliant Blue R Special
Sumifix Brilliant Blue R Special Liquid
Everfix Brilliant Blue R
Remazol Blue R
Reactive Blue KN-R
Reactive Brilliant Blue KN-R
Helaktyn Blue R
Doractiv Blue WRL
Primazine Brilliant Blue RL
Reactive Blue R
Reactive Brilliant Red K-NR
Everzol Brilliant Blue R
Drimarene Blue CL-BR
KN-R
KNR
Remazol Brilliant Blue R-A
Intracon Brilliant Blue VS-RW
Ostazin Blue V-R
Reactive Brilliant Blue RS/P
Apollozol Brilliant Blue R
Reactive Brilliant Blue BES
Remazol Brilliant Blue RSP
C.I. 61200 Reactive Blue 19
Remazol Brilliant Blue R 19
Remazol brilliant blue
Reactive Blue No. 19
Identifiers:
SMILES:
Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.[Na].[Na]
InChI:
InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);;
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 628.5700000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 627.986810956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 40 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 11 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 224.29999999999995 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8660000000000008 | RDKit |
| molecular_mass | 628.57 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Remazol_Brilliant_Blue_R None | Legacy Database |
| cas-canonical-smile | [Na].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)O)NC4=CC=CC(=C4)S(=O)(=O)CCOS(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-7-2-1-6-14(15)21(18)25)24-12-4-3-5-13(10-12)36(27,28)9-8-35-38(32,33)34;;/h1-7,10-11,24H,8-9,23H2,(H,29,30,31)(H,32,33,34);; None | Legacy Database |
| cas-inchi-key | InChIKey=OHWBZIGACJALKL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Reactive Blue 19 None | Legacy Database |
| wikipedia-name | Remazol Brilliant Blue R None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 144.7620999999999 | RDKit |
