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C.I. Acid Blue 90
CAS: 6104-58-1 | C47H49N3NaO7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6104-58-1
Molecular Formula:
C47H49N3NaO7S2
Molecular Mass:
855.05 g/mol
Names and Synonyms:
C.I. Acid Blue 90
Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)
C.I. Acid Blue 90, monosodium salt
C.I. Acid Blue 90
Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt
Brilliant Indocyanine G
Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, monosodium salt
C.I. 42655
Acid Brilliant Cyanine G
Acidine Sky Blue G
Amacid Brilliant Cyanine G
Benzyl Cyanine G
Brilliant Acid Blue G
Brilliant Acid Blue J
Brilliant Acid Blue GI
Brilliant Acid Cyanine G
Brilliant Blue J
Brilliant Indocyanine GA-CF
Bucacid Brilliant Indocyanine G
Coomassie Brilliant Blue G
Derma Cyanine G
Eriosin Brilliant Cyanine G
Fenazo Blue XXFG
Impero Azure G
Optanol Cyanine G
Polycor Blue G
Silk Fast Cyanine G
Supranol Cyanin G
Xylene Brilliant Cyanine G
Coomassie Brilliant Blue G 250
Acid Blue 90
Coomassie Blue G 250
Water Blue 150
Coomassie Blue G
Sandolan Cyanine N-G
Kayanol Cyanine G
Brilliant Blue G
Supranol Cyanine G
Polar Blue G
Acid Bright Blue G
Acid Brilliant Blue G
Orient Water Blue 105
Brilliant Blue G 250
NSC 328382
Water Blue 105
Acid Blue PG
Polar Blue G 01
Cyanine G
Acid Blue G 4061
Anadurm Cyanine A-G
Colocid Brilliant Blue EG
Sumitomo Brilliant Indocyanine G
Simacid Blue G 350
Lerui Acid Brilliant Blue G
Daiwa Acid Blue 300
Dycosweak Acid Brilliant Blue G
Sellaset Blue B
Milling Brilliant Blue 2J
Derma Cyanine GN 360
Triacid Fast Cyanine G
BBG
Serva Blue G 250
Serva Blue G
Biosafe Coomassie Stain
Coomassie G 250
Orient Water Blue 105S
Water Blue 105S
CBB-G 250
Boomassie blue silver
TissueBlue
Identifiers:
SMILES:
CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1.[Na]
InChI:
InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);
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 | 855.05 g/mol | CAS Common Chemistry |
| 855.0470000000001 g/mol | RDKit | |
| 854.2909621880001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C(=C2)C)=C(C3=CC=C(C=C3)NC4=CC=C(OCC)C=C4)C5=CC=C(C=C5C)N(CC6=CC=CC(=C6)S(=O)(=O)O)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56); | CAS Common Chemistry |
| InChI Key | InChIKey=RWFXCYWTHJDCMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Acid Blue 90 | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 139.07999999999998 Ų | RDKit |
| LogP | 8.925420000000004 | RDKit |
| Molar Refractivity | 240.08589999999936 | RDKit |
