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Molecule

Acid Blue 1

CAS: 129-17-9 · C27H32N2NaO6S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
129-17-9
Molecular Formula
C27H32N2NaO6S2
Molecular Mass
567.69 g/mol

Identifiers

CAS Registry Number

129-17-9

SMILES

CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na]

InChI Key

DFTBLCXPKYOFJZ-UHFFFAOYSA-N

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);

Names and Synonyms

  • Acid Blue 1 Common Name
  • Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt (1:1) Synonym
  • Xylene Blue VS Synonym
  • C.I. Acid Blue 1, sodium salt Synonym
  • Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt, sodium salt Synonym
  • [4-[α-[p-(Diethylamino)phenyl]-2,4-disulfobenzylidene]-2,5-cyclohexadien-1-ylidene]diethylammonium hydroxide, inner salt, sodium salt Synonym
  • Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt, sodium salt Synonym
  • 1085 Blue Synonym
  • C.I. 42045 Synonym
  • Acid Blue V Synonym
  • Acid Leather Blue V Synonym
  • Aizen Brilliant Acid Pure Blue VH Synonym
  • Amacid Blue V Synonym
  • Blue URS Synonym
  • Blue VRS Synonym
  • Brilliant Acid Blue A Export Synonym
  • Brilliant Acid Blue V Extra Synonym
  • Brilliant Acid Blue VS Synonym
  • Brilliant Blue GS Synonym
  • Bucacid Patent Blue VF Synonym
  • Carmine Blue VF Synonym
  • C.I. Acid Blue 1 Synonym
  • C.I. Food Blue 3 Synonym
  • Disulfine blue VN Synonym
  • Disulphine VN Synonym
  • Edicol Supra Blue VR Synonym
  • Erioglaucine supra Synonym
  • Fenazo Blue XF Synonym
  • Hexacol Blue VRS Synonym
  • Hidacid Blue V Synonym
  • Kiton Pure Blue V Synonym
  • Kiton Pure Blue V.FQ Synonym
  • Leather Blue G Synonym
  • Merantine Blue VF Synonym
  • Patent Blue Synonym
  • Patent Blue V Synonym
  • Patent Blue VF Synonym
  • Patent Blue VF-CF Synonym
  • Patent Blue VF Special Synonym
  • Pontacyl Brilliant Blue V Synonym
  • Sulfan blue Synonym
  • Sulphan Blue Synonym
  • Sumitomo Patent Pure Blue VX Synonym
  • Tertracid Carmine Blue V Synonym
  • Disulphine Blue VN 150 Synonym
  • Sodium Blue VRS Synonym
  • Sodium Patent Blue V Synonym
  • Acid Blue 1 Synonym
  • Patent blue VS Synonym
  • Alphazurine 2G Synonym
  • Acid Brilliant Sky Blue Z Synonym
  • Acid Brilliant Blue Z Synonym
  • Acid Bright Azure Z Synonym
  • Disulphine Blue VN Synonym
  • Patent blue violet Synonym
  • Patent Pure Blue VX Synonym
  • Orient Water Blue 106 Synonym
  • Duasyn Acid Blue V 02 Synonym
  • Acid Turquoise Blue V Synonym
  • Bleu Patente V Synonym
  • Simacid Blue V Synonym
  • Vicoacid Blue 275 Synonym
  • Acid Sky Blue V Synonym
  • Kemacid Patent Blue VS Synonym
  • Indacid Patent Blue VS Synonym
  • Dinacid Patent Blue VS Synonym
  • Water Blue 182331 Synonym
  • Covalene Blue V Synonym
  • Blue VRS 90147 Synonym
  • Ratna Acid Blue VS Synonym
  • Water Blue 172744 Synonym
  • Concorde Acid Blue Black 10B Synonym
  • Triacid Blue V Synonym
  • Sandolan Turquoise E-VS Synonym
  • Victacid Patent Blue Synonym
  • Dycosacid Blue BGA Synonym
  • Colocid Patent Blue VS Synonym
  • Dyacid Turquoise Blue VB Synonym
  • Acid Patent Blue VS Synonym
  • Acid Pattern Blue VS Synonym
  • Ravi Patent Blue VS Synonym
  • Libacid Patent Blue LVS Synonym
  • Azure Blue VX Synonym
  • Disulphine Blue Synonym
  • Disulfine blue Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 567.69 g/mol CAS Common Chemistry
567.6850000000002 g/mol RDKit
567.685 g/mol RDKit
568.679 g/mol chempirical lib
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
3.724 RDKit
Molar Refractivity 150.62819999999977 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.2963 RDKit
0.3 chempirical lib
Exact Mass 567.1599480239998 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 567.69 g/mol. Edit any field — others recompute live.

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