CAS Registry Number®
116-95-0
CAS Name
C.I. Acid Blue 1
Molecular Formula
C27H32N2O6S2
Other Names and Identifiers
InChI
InChI=1S/C27H32N2O6S2/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)
InChIKey
InChIKey=IKHKJYWPWWBSFZ-UHFFFAOYSA-N
SMILES
C(C1=C(S(=O)(=O)[O-])C=C(S(=O)(=O)O)C=C1)(C2=CC=C(N(CC)CC)C=C2)=C3C=CC(=[N+](CC)CC)C=C3
Canonical SMILES
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
Other Names for this Substance
- Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, inner salt
- C.I. Acid Blue 1
- Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydroxide, inner salt
Deleted or Replaced CAS Registry Numbers
856565-99-6, 2130990-83-7
