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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 Mass:
567.69 g/mol
Names and Synonyms:
Acid Blue 1
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1)
Xylene Blue VS
C.I. Acid Blue 1, sodium salt
Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, 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-, inner salt, sodium salt
1085 Blue
C.I. 42045
Acid Blue V
Acid Leather Blue V
Aizen Brilliant Acid Pure Blue VH
Amacid Blue V
Blue URS
Blue VRS
Brilliant Acid Blue A Export
Brilliant Acid Blue V Extra
Brilliant Acid Blue VS
Brilliant Blue GS
Bucacid Patent Blue VF
Carmine Blue VF
C.I. Acid Blue 1
C.I. Food Blue 3
Disulfine blue VN
Disulphine VN
Edicol Supra Blue VR
Erioglaucine supra
Fenazo Blue XF
Hexacol Blue VRS
Hidacid Blue V
Kiton Pure Blue V
Kiton Pure Blue V.FQ
Leather Blue G
Merantine Blue VF
Patent Blue
Patent Blue V
Patent Blue VF
Patent Blue VF-CF
Patent Blue VF Special
Pontacyl Brilliant Blue V
Sulfan blue
Sulphan Blue
Sumitomo Patent Pure Blue VX
Tertracid Carmine Blue V
Disulphine Blue VN 150
Sodium Blue VRS
Sodium Patent Blue V
Acid Blue 1
Patent blue VS
Alphazurine 2G
Acid Brilliant Sky Blue Z
Acid Brilliant Blue Z
Acid Bright Azure Z
Disulphine Blue VN
Patent blue violet
Patent Pure Blue VX
Orient Water Blue 106
Duasyn Acid Blue V 02
Acid Turquoise Blue V
Bleu Patente V
Simacid Blue V
Vicoacid Blue 275
Acid Sky Blue V
Kemacid Patent Blue VS
Indacid Patent Blue VS
Dinacid Patent Blue VS
Water Blue 182331
Covalene Blue V
Blue VRS 90147
Ratna Acid Blue VS
Water Blue 172744
Concorde Acid Blue Black 10B
Triacid Blue V
Sandolan Turquoise E-VS
Victacid Patent Blue
Dycosacid Blue BGA
Colocid Patent Blue VS
Dyacid Turquoise Blue VB
Acid Patent Blue VS
Acid Pattern Blue VS
Ravi Patent Blue VS
Libacid Patent Blue LVS
Azure Blue VX
Disulphine Blue
Disulfine blue
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 567.69 g/mol | CAS Common Chemistry |
| 567.6850000000002 g/mol | RDKit | |
| 567.1599480239998 g/mol | RDKit | |
| Canonical SMILES | [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 | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=DFTBLCXPKYOFJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Blue 1 | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 117.82 Ų | RDKit |
| LogP | 3.724000000000003 | RDKit |
| Molar Refractivity | 150.62819999999977 | RDKit |
