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Molecule

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

Identifiers

CAS Registry Number

2650-18-2

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 Key

HMEKVHWROSNWPD-UHFFFAOYSA-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

Names and Synonyms

  • Acid Blue 9 Synonym
  • Hidacid Azure Blue Synonym
  • 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) Synonym
  • Alphazurine FG Synonym
  • C.I. Acid Blue 9, diammonium salt Synonym
  • 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 Synonym
  • 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 Synonym
  • 11388 Blue Synonym
  • Acilan Turquoise Blue AE Synonym
  • Aizen Brilliant Blue FCF Synonym
  • Alphazurine FGND Synonym
  • Alphazurine Synonym
  • Amacid Blue FG Conc Synonym
  • A.F. Blue No. 1 Synonym
  • Bucacid Azure Blue Synonym
  • Calcocid Blue EG Synonym
  • Disulphine Lake Blue EG Synonym
  • Edicol Supra Blue E 6 Synonym
  • Erioglaucine A Synonym
  • Erioglaucine E Synonym
  • Eriosky Blue Synonym
  • Fenazo Blue XR Synonym
  • Kiton Blue AR Synonym
  • Kiton Pure Blue L Synonym
  • Maple Brilliant Blue FCF Synonym
  • Neptune Blue BRA Synonym
  • Patent Blue 2Y Synonym
  • Patent Blue AE Synonym
  • Peacock Blue X 1756 Synonym
  • Xylene Blue VSG Synonym
  • Acid Blue 9 Synonym
  • C.I. Acid Blue 9 Synonym
  • Calcocid Blue 2G Synonym
  • Erioglaucine Synonym
  • H.K. Formula No. K 7117 Synonym
  • Water Blue 9 Synonym
  • Orient Water Blue 9 Synonym
  • Acid Sky Blue A Synonym
  • Duasyn Acid Blue AE Synonym
  • D and C Blue No. 4 Synonym
  • Rakuto Brilliant Blue FCF Synonym
  • Japan Blue 205 Synonym
  • Vitasyn Blue AE 85 Synonym
  • Acid Blue AE-SF Synonym
  • Duasyn Acid Blue AE-SF Synonym
  • Daiwa Blue 109H Synonym
  • C.I. Acid Blue 9 ammonium salt Synonym
  • Pro-Jet Blue OAM Synonym
  • Duasyn Acid Blue AE 85 Synonym
  • AE 85 Synonym
  • Basacid Green 21L Synonym
  • NSC 4318 Synonym
  • NSC 5018 Synonym
  • Hexacol Brilliant Blue Synonym
  • Acid Brilliant Blue FCF Synonym
  • Iragon Blue ABL 9 Synonym
  • Lerui Acid Blue FG Synonym
  • Brilliant Blue FCF 36021 Synonym
  • Dinacid Patent Blue AE Synonym
  • Eurocert Brilliant Blue FCF 312507 Synonym
  • Best Acid Brilliant Blue FCF Synonym
  • FD&C Blue No. 1 90130 Synonym
  • FD&C Blue No. 1 37005 Synonym
  • Basacid Blue NB 757 Synonym
  • Water Blue 310502 Synonym
  • Brilliant Blue FCF 90130 Synonym
  • Neelicol Brilliant Blue FCF Synonym
  • Acid Brilliant Blue FG Synonym
  • Acid Blue FG Synonym
  • Brilliant Blue FCF 37013 Synonym
  • Basacid Blue NB 754 Synonym
  • Necol Brilliant Blue FCF Synonym
  • Neolan Blue E-A Synonym
  • Brilliant Blue FCF 37012 Synonym
  • Brilliant Blue FCF 307047 Synonym
  • Brilliant Blue FDF 37002 Synonym
  • Acid Blue 9-39003 Synonym
  • FD&C Blue No. 1 37002 Synonym
  • Usacert FD & C Blue No 1 310501 Synonym
  • Ravi Patent Blue AE Synonym
  • Dycosacid Turquoise Blue GZ Synonym
  • Pacid Blue Synonym
  • Sandolan Blue E-VSG Synonym
  • Acid Enoglaucine Synonym
  • FD&C Blue No. 1 37012 Synonym
  • Triacid Blue AE Synonym
  • Dyacid Turquoise AN Synonym
  • Blue 17608 Synonym
  • FD & C Blue No 1 308001 Synonym
  • Cogilor Blue 512.12 Synonym
  • Simacid Blue A Synonym
  • Vicoacid Blue 9 Synonym
  • Colocid Brilliant Blue C Synonym
  • FD&C Blue No. 1 37013 Synonym
  • Brilliant Blue FCF 37005 Synonym
  • Naphthazine Brilliant Blue AE Synonym
  • Kemacid Brilliant Blue FCF Synonym
  • D&C Blue No. 4 Synonym
  • Daiwa Blue 1WB Synonym
  • Daiwa Blue 1 Synonym
  • Blue No. 205 Synonym
  • Blue 205 Synonym
  • Keyacid Blue FG Synonym
  • C.I. 2650182 Synonym
  • Alpha-Jet Blue 2G Synonym
  • α-Jet Blue 2G Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 782.96 g/mol CAS Common Chemistry
782.9630000000003 g/mol RDKit
782.963 g/mol RDKit
782.942 g/mol chempirical lib
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
6.0361 RDKit
6.05 chempirical lib
Molar Refractivity 203.94299999999964 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.1622 RDKit
0.16 chempirical lib
Exact Mass 782.211391924 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 = 782.96 g/mol. Edit any field — others recompute live.

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