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Brilliant Blue FDF 37002
CAS: 2650-18-2 | C37H42N4O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2650-18-2
Molecular Formula:
C37H42N4O9S3
Molecular Weight:
782.9630000000003 g/mol
Names and Synonyms:
Brilliant Blue FDF 37002
Synonym
Acid Blue 9
Synonym
Hidacid Azure Blue
Synonym
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, ammonium salt (1:2)
Synonym
Alphazurine FG
Synonym
C.I. Acid Blue 9, diammonium salt
Synonym
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, diammonium salt
Synonym
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, diammonium salt
Synonym
11388 Blue
Synonym
Acilan Turquoise Blue AE
Synonym
Aizen Brilliant Blue FCF
Synonym
Alphazurine FGND
Synonym
Alphazurine
Synonym
Amacid Blue FG Conc
Synonym
A.F. Blue No. 1
Synonym
Bucacid Azure Blue
Synonym
Calcocid Blue EG
Synonym
Disulphine Lake Blue EG
Synonym
Edicol Supra Blue E 6
Synonym
Erioglaucine A
Synonym
Erioglaucine E
Synonym
Eriosky Blue
Synonym
Fenazo Blue XR
Synonym
Kiton Blue AR
Synonym
Kiton Pure Blue L
Synonym
Maple Brilliant Blue FCF
Synonym
Neptune Blue BRA
Synonym
Patent Blue 2Y
Synonym
Patent Blue AE
Synonym
Peacock Blue X 1756
Synonym
Xylene Blue VSG
Synonym
Acid Blue 9
Synonym
C.I. Acid Blue 9
Synonym
Calcocid Blue 2G
Synonym
Erioglaucine
Synonym
H.K. Formula No. K 7117
Synonym
Water Blue 9
Synonym
Orient Water Blue 9
Synonym
Acid Sky Blue A
Synonym
Duasyn Acid Blue AE
Synonym
D and C Blue No. 4
Synonym
Rakuto Brilliant Blue FCF
Synonym
Japan Blue 205
Synonym
Vitasyn Blue AE 85
Synonym
Acid Blue AE-SF
Synonym
Duasyn Acid Blue AE-SF
Synonym
Daiwa Blue 109H
Synonym
C.I. Acid Blue 9 ammonium salt
Synonym
Pro-Jet Blue OAM
Synonym
Duasyn Acid Blue AE 85
Synonym
AE 85
Synonym
Basacid Green 21L
Synonym
NSC 4318
Synonym
NSC 5018
Synonym
Hexacol Brilliant Blue
Synonym
Acid Brilliant Blue FCF
Synonym
Iragon Blue ABL 9
Synonym
Lerui Acid Blue FG
Synonym
Brilliant Blue FCF 36021
Synonym
Dinacid Patent Blue AE
Synonym
Eurocert Brilliant Blue FCF 312507
Synonym
Best Acid Brilliant Blue FCF
Synonym
FD&C Blue No. 1 90130
Synonym
FD&C Blue No. 1 37005
Synonym
Basacid Blue NB 757
Synonym
Water Blue 310502
Synonym
Brilliant Blue FCF 90130
Synonym
Neelicol Brilliant Blue FCF
Synonym
Acid Brilliant Blue FG
Synonym
Acid Blue FG
Synonym
Brilliant Blue FCF 37013
Synonym
Basacid Blue NB 754
Synonym
Necol Brilliant Blue FCF
Synonym
Neolan Blue E-A
Synonym
Brilliant Blue FCF 37012
Synonym
Brilliant Blue FCF 307047
Synonym
Acid Blue 9-39003
Synonym
FD&C Blue No. 1 37002
Synonym
Usacert FD & C Blue No 1 310501
Synonym
Ravi Patent Blue AE
Synonym
Dycosacid Turquoise Blue GZ
Synonym
Pacid Blue
Synonym
Sandolan Blue E-VSG
Synonym
Acid Enoglaucine
Synonym
FD&C Blue No. 1 37012
Synonym
Triacid Blue AE
Synonym
Dyacid Turquoise AN
Synonym
Blue 17608
Synonym
FD & C Blue No 1 308001
Synonym
Cogilor Blue 512.12
Synonym
Simacid Blue A
Synonym
Vicoacid Blue 9
Synonym
Colocid Brilliant Blue C
Synonym
FD&C Blue No. 1 37013
Synonym
Brilliant Blue FCF 37005
Synonym
Naphthazine Brilliant Blue AE
Synonym
Kemacid Brilliant Blue FCF
Synonym
D&C Blue No. 4
Synonym
Daiwa Blue 1WB
Synonym
Daiwa Blue 1
Synonym
Blue No. 205
Synonym
Blue 205
Synonym
Keyacid Blue FG
Synonym
C.I. 2650182
Synonym
Alpha-Jet Blue 2G
Synonym
α-Jet Blue 2G
Synonym
Identifiers:
SMILES:
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.N.N
InChI:
InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
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 | 782.96 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(CC4=CC=CC(=C4)S(=O)(=O)O)CC)C=5C=CC=CC5S(=O)(=O)O)CC.N None | Legacy Database |
| cas-inchi | InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HMEKVHWROSNWPD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acid Blue 9 None | Legacy Database |
| LogP | 6.036100000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 782.9630000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 782.211391924 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 53 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 12 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 242.19 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 203.94299999999964 | RDKit |