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Acid Blue 1
CAS: 129-17-9 | C27H32N2NaO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-17-9
Molecular Formula:
C27H32N2NaO6S2
Molecular Weight:
567.6850000000002 g/mol
Names and Synonyms:
Acid Blue 1
Disulfine blue
Disulphine Blue
Azure Blue VX
Libacid Patent Blue LVS
Ravi Patent Blue VS
Acid Pattern Blue VS
Acid Patent Blue VS
Dyacid Turquoise Blue VB
Colocid Patent Blue VS
Dycosacid Blue BGA
Victacid Patent Blue
Sandolan Turquoise E-VS
Triacid Blue V
Concorde Acid Blue Black 10B
Water Blue 172744
Ratna Acid Blue VS
Blue VRS 90147
Covalene Blue V
Water Blue 182331
Dinacid Patent Blue VS
Indacid Patent Blue VS
Kemacid Patent Blue VS
Acid Sky Blue V
Vicoacid Blue 275
Simacid Blue V
Bleu Patente V
Acid Turquoise Blue V
Duasyn Acid Blue V 02
Orient Water Blue 106
Patent Pure Blue VX
Patent blue violet
Disulphine Blue VN
Acid Bright Azure Z
Acid Brilliant Blue Z
Acid Brilliant Sky Blue Z
Alphazurine 2G
Patent blue VS
Acid Blue 1
Sodium Patent Blue V
Sodium Blue VRS
Disulphine Blue VN 150
Tertracid Carmine Blue V
Sumitomo Patent Pure Blue VX
Sulphan Blue
Sulfan blue
Pontacyl Brilliant Blue V
Patent Blue VF Special
Patent Blue VF-CF
Patent Blue VF
Patent Blue V
Patent Blue
Merantine Blue VF
Leather Blue G
Kiton Pure Blue V.FQ
Kiton Pure Blue V
Hidacid Blue V
Hexacol Blue VRS
Fenazo Blue XF
Erioglaucine supra
Edicol Supra Blue VR
Disulphine VN
Disulfine blue VN
C.I. Food Blue 3
C.I. Acid Blue 1
Carmine Blue VF
Bucacid Patent Blue VF
Brilliant Blue GS
Brilliant Acid Blue VS
Brilliant Acid Blue V Extra
Brilliant Acid Blue A Export
Blue VRS
Blue URS
Amacid Blue V
Aizen Brilliant Acid Pure Blue VH
Acid Leather Blue V
Acid Blue V
C.I. 42045
1085 Blue
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt
[4-[α-[p-(Diethylamino)phenyl]-2,4-disulfobenzylidene]-2,5-cyclohexadien-1-ylidene]diethylammonium hydroxide, inner salt, sodium salt
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt, sodium salt
C.I. Acid Blue 1, sodium salt
Xylene Blue VS
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1)
Identifiers:
SMILES:
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na]
InChI:
InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);
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 | 567.69 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)([O-])C1=CC(=CC=C1C(C2=CC=C(C=C2)N(CC)CC)=C3C=CC(C=C3)=[N+](CC)CC)S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35); None | Legacy Database |
| cas-inchi-key | InChIKey=DFTBLCXPKYOFJZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acid Blue 1 None | Legacy Database |
| LogP | 3.724000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 567.6850000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 567.1599480239998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 38 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 9 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 117.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 150.62819999999977 | RDKit |
