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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 3.724000000000003 RDKit
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

Molar

Property Value Source
Molar Refractivity 150.62819999999977 RDKit

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