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Acid Blue 9
CAS: 2650-18-2 | C37H42N4O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2650-18-2
Molecular Formula:
C37H42N4O9S3
Molecular Mass:
782.96 g/mol
Names and Synonyms:
Acid Blue 9
Hidacid Azure Blue
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)
Alphazurine FG
C.I. Acid Blue 9, diammonium salt
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
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
11388 Blue
Acilan Turquoise Blue AE
Aizen Brilliant Blue FCF
Alphazurine FGND
Alphazurine
Amacid Blue FG Conc
A.F. Blue No. 1
Bucacid Azure Blue
Calcocid Blue EG
Disulphine Lake Blue EG
Edicol Supra Blue E 6
Erioglaucine A
Erioglaucine E
Eriosky Blue
Fenazo Blue XR
Kiton Blue AR
Kiton Pure Blue L
Maple Brilliant Blue FCF
Neptune Blue BRA
Patent Blue 2Y
Patent Blue AE
Peacock Blue X 1756
Xylene Blue VSG
Acid Blue 9
C.I. Acid Blue 9
Calcocid Blue 2G
Erioglaucine
H.K. Formula No. K 7117
Water Blue 9
Orient Water Blue 9
Acid Sky Blue A
Duasyn Acid Blue AE
D and C Blue No. 4
Rakuto Brilliant Blue FCF
Japan Blue 205
Vitasyn Blue AE 85
Acid Blue AE-SF
Duasyn Acid Blue AE-SF
Daiwa Blue 109H
C.I. Acid Blue 9 ammonium salt
Pro-Jet Blue OAM
Duasyn Acid Blue AE 85
AE 85
Basacid Green 21L
NSC 4318
NSC 5018
Hexacol Brilliant Blue
Acid Brilliant Blue FCF
Iragon Blue ABL 9
Lerui Acid Blue FG
Brilliant Blue FCF 36021
Dinacid Patent Blue AE
Eurocert Brilliant Blue FCF 312507
Best Acid Brilliant Blue FCF
FD&C Blue No. 1 90130
FD&C Blue No. 1 37005
Basacid Blue NB 757
Water Blue 310502
Brilliant Blue FCF 90130
Neelicol Brilliant Blue FCF
Acid Brilliant Blue FG
Acid Blue FG
Brilliant Blue FCF 37013
Basacid Blue NB 754
Necol Brilliant Blue FCF
Neolan Blue E-A
Brilliant Blue FCF 37012
Brilliant Blue FCF 307047
Brilliant Blue FDF 37002
Acid Blue 9-39003
FD&C Blue No. 1 37002
Usacert FD & C Blue No 1 310501
Ravi Patent Blue AE
Dycosacid Turquoise Blue GZ
Pacid Blue
Sandolan Blue E-VSG
Acid Enoglaucine
FD&C Blue No. 1 37012
Triacid Blue AE
Dyacid Turquoise AN
Blue 17608
FD & C Blue No 1 308001
Cogilor Blue 512.12
Simacid Blue A
Vicoacid Blue 9
Colocid Brilliant Blue C
FD&C Blue No. 1 37013
Brilliant Blue FCF 37005
Naphthazine Brilliant Blue AE
Kemacid Brilliant Blue FCF
D&C Blue No. 4
Daiwa Blue 1WB
Daiwa Blue 1
Blue No. 205
Blue 205
Keyacid Blue FG
C.I. 2650182
Alpha-Jet Blue 2G
α-Jet Blue 2G
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 782.96 g/mol | CAS Common Chemistry |
| 782.9630000000003 g/mol | RDKit | |
| 782.211391924 g/mol | RDKit | |
| Canonical SMILES | 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HMEKVHWROSNWPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Blue 9 | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 242.19 Ų | RDKit |
| LogP | 6.036100000000004 | RDKit |
| Molar Refractivity | 203.94299999999964 | RDKit |
