C.I. Acid Blue 90

CAS Registry Number®

6104-58-1
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CAS Name

C.I. Acid Blue 90

Molecular Formula

C47H49N3O7S2.Na

Cite this Page

C.I. Acid Blue 90.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=6104-58-1 (retrieved 2021-09-28) (CAS RN: 6104-58-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);

InChIKey

InChIKey=RWFXCYWTHJDCMJ-UHFFFAOYSA-N

SMILES

C(C1=C(C)C=C(N(CC2=CC(S(=O)(=O)O)=CC=C2)CC)C=C1)(=C3C(C)=CC(=[N+](CC4=CC(S(=O)(=O)[O-])=CC=C4)CC)C=C3)C5=CC=C(NC6=CC=C(OCC)C=C6)C=C5.[Na]

Canonical SMILES

[Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C(=C2)C)=C(C3=CC=C(C=C3)NC4=CC=C(OCC)C=C4)C5=CC=C(C=C5C)N(CC6=CC=CC(=C6)S(=O)(=O)O)CC)CC

Other Names for this Substance

  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, inner salt, sodium salt (1:1)
  • C.I. Acid Blue 90, monosodium salt
  • C.I. Acid Blue 90
  • Benzenemethanaminium, N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylene]-3-methyl-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-, hydroxide, inner salt, monosodium salt
  • Brilliant Indocyanine G

Deleted or Replaced CAS Registry Numbers

55965-18-9, 167396-16-9, 107120-23-0, 93907-61-0