C.I. Reactive Brown 44[C.I.活性棕44]

95078-21-0

CAS Name

1,4-Benzenedisulfonic acid, 2-[[4-[[2-[(aminocarbonyl)amino]-4-[[4-chloro-6-[(2,5-disulfophenyl)amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-2,5-dimethylphenyl]azo]-, tetrasodium salt

Molecular Formula

C₃₀H₂₆ClN₁₁O₁₃S₄.4Na

Other Names and Identifiers

InChI

InChI=1S/C30H26ClN11O13S4.4Na/c1-14-10-21(41-42-24-13-18(57(47,48)49)5-8-26(24)59(53,54)55)15(2)9-20(14)40-39-19-6-3-16(11-22(19)34-28(32)43)33-29-36-27(31)37-30(38-29)35-23-12-17(56(44,45)46)4-7-25(23)58(50,51)52;;;;/h3-13H,1-2H3,(H3,32,34,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,33,35,36,37,38);;;;

InChIKey

InChIKey=LSSAKSNDNGECNK-UHFFFAOYSA-N

SMILES

N(C1=C(S(=O)(=O)O)C=CC(S(=O)(=O)O)=C1)C=2N=C(NC3=CC(NC(N)=O)=C(N=NC4=C(C)C=C(N=NC5=C(S(=O)(=O)O)C=CC(S(=O)(=O)O)=C5)C(C)=C4)C=C3)N=C(Cl)N2.[Na]

Canonical SMILES

[Na].O=C(N)NC1=CC(=CC=C1N=NC=2C=C(C(N=NC3=CC(=CC=C3S(=O)(=O)O)S(=O)(=O)O)=CC2C)C)NC4=NC(Cl)=NC(=N4)NC5=CC(=CC=C5S(=O)(=O)O)S(=O)(=O)O

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

149057-74-9