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Molecule
C.I. Acid Blue 90
CAS: 6104-58-1 · C47H49N3NaO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6104-58-1
- Molecular Formula
- C47H49N3NaO7S2
- Molecular Mass
- 855.05 g/mol
Identifiers
CAS Registry Number
6104-58-1
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 Key
RWFXCYWTHJDCMJ-UHFFFAOYSA-N
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);
Names and Synonyms
- C.I. Acid Blue 90 Common Name
- 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) Synonym
- C.I. Acid Blue 90, monosodium salt Synonym
- C.I. Acid Blue 90 Synonym
- 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 Synonym
- Brilliant Indocyanine G Synonym
- 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 Synonym
- C.I. 42655 Synonym
- Acid Brilliant Cyanine G Synonym
- Acidine Sky Blue G Synonym
- Amacid Brilliant Cyanine G Synonym
- Benzyl Cyanine G Synonym
- Brilliant Acid Blue G Synonym
- Brilliant Acid Blue J Synonym
- Brilliant Acid Blue GI Synonym
- Brilliant Acid Cyanine G Synonym
- Brilliant Blue J Synonym
- Brilliant Indocyanine GA-CF Synonym
- Bucacid Brilliant Indocyanine G Synonym
- Coomassie Brilliant Blue G Synonym
- Derma Cyanine G Synonym
- Eriosin Brilliant Cyanine G Synonym
- Fenazo Blue XXFG Synonym
- Impero Azure G Synonym
- Optanol Cyanine G Synonym
- Polycor Blue G Synonym
- Silk Fast Cyanine G Synonym
- Supranol Cyanin G Synonym
- Xylene Brilliant Cyanine G Synonym
- Coomassie Brilliant Blue G 250 Synonym
- Acid Blue 90 Synonym
- Coomassie Blue G 250 Synonym
- Water Blue 150 Synonym
- Coomassie Blue G Synonym
- Sandolan Cyanine N-G Synonym
- Kayanol Cyanine G Synonym
- Brilliant Blue G Synonym
- Supranol Cyanine G Synonym
- Polar Blue G Synonym
- Acid Bright Blue G Synonym
- Acid Brilliant Blue G Synonym
- Orient Water Blue 105 Synonym
- Brilliant Blue G 250 Synonym
- NSC 328382 Synonym
- Water Blue 105 Synonym
- Acid Blue PG Synonym
- Polar Blue G 01 Synonym
- Cyanine G Synonym
- Acid Blue G 4061 Synonym
- Anadurm Cyanine A-G Synonym
- Colocid Brilliant Blue EG Synonym
- Sumitomo Brilliant Indocyanine G Synonym
- Simacid Blue G 350 Synonym
- Lerui Acid Brilliant Blue G Synonym
- Daiwa Acid Blue 300 Synonym
- Dycosweak Acid Brilliant Blue G Synonym
- Sellaset Blue B Synonym
- Milling Brilliant Blue 2J Synonym
- Derma Cyanine GN 360 Synonym
- Triacid Fast Cyanine G Synonym
- BBG Synonym
- Serva Blue G 250 Synonym
- Serva Blue G Synonym
- Biosafe Coomassie Stain Synonym
- Coomassie G 250 Synonym
- Orient Water Blue 105S Synonym
- Water Blue 105S Synonym
- CBB-G 250 Synonym
- Boomassie blue silver Synonym
- TissueBlue Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 855.05 g/mol | CAS Common Chemistry |
| 855.0470000000001 g/mol | RDKit | |
| 855.047 g/mol | RDKit | |
| 856.041 g/mol | chempirical lib | |
| 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 |
| 139.08 Ų | RDKit | |
| LogP | 8.925420000000004 | RDKit |
| 8.9254 | RDKit | |
| 8.6 | chempirical lib | |
| Molar Refractivity | 240.08589999999936 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2128 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 854.2909621880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 855.05 g/mol. Edit any field — others recompute live.
