C.I. Direct Yellow 130

82469-75-8

CAS Name

Cuprate(5-), [μ-[2-[2-[1-[4-[2-[4-[[4-[[4-[2-[4-[4-[2-[2-(carboxy-κO)phenyl]diazenyl-κN¹]-4,5-dihydro-3-methyl-5-(oxo-κO)-1H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]amino]-6-(4-morpholinyl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-4,5-dihydro-3-methyl-5-(oxo-κO)-1H-pyrazol-4-yl]diazenyl-κN¹]-5-sulfobenzoato(9-)-κO]]di-, sodium (1:5)

Molecular Formula

C₅₇H₃₉Cu₂N₁₄O₂₂S₅.5Na

Molecular Mass

1674.37

Other Names and Identifiers

InChI

InChI=1S/C57H46N14O22S5.2Cu.5Na/c1-30-49(65-63-43-6-4-3-5-41(43)53(74)75)51(72)70(67-30)38-17-13-34(47(27-38)97(87,88)89)9-7-32-11-15-36(25-45(32)95(81,82)83)58-55-60-56(62-57(61-55)69-21-23-93-24-22-69)59-37-16-12-33(46(26-37)96(84,85)86)8-10-35-14-18-39(28-48(35)98(90,91)92)71-52(73)50(31(2)68-71)66-64-44-20-19-40(94(78,79)80)29-42(44)54(76)77;;;;;;;/h3-20,25-29H,21-24H2,1-2H3,(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H2,58,59,60,61,62);;;;;;;/q-2;2*+2;5*+1/p-7

InChIKey

InChIKey=UDIMIDTVTVWDLS-UHFFFAOYSA-G

SMILES

CC=1[C-]2C(N(N1)C3=CC(S(=O)(=O)[O-])=C(C=CC4=C(S(=O)(=O)[O-])C=C(NC=5N=C(N=C(NC6=CC(S(=O)(=O)[O-])=C(C=CC7=C(S(=O)(=O)[O-])C=C(C=C7)N8C=9[C-](C(C)=N8)N=[N]%10[Cu+2](O9)[O-]C(=O)C=%11C%10=CC=C(S(=O)(=O)[O-])C%11)C=C6)N5)N%12CCOCC%12)C=C4)C=C3)=O[Cu+2]%13[N]2=NC=%14C(C(=O)[O-]%13)=CC=CC%14.[Na+]

Canonical SMILES

[Na+].O=C1[O-][Cu+2]2O=C3[C-](C(=NN3C4=CC=C(C=CC5=CC=C(C=C5S(=O)(=O)[O-])NC6=NC(=NC(=N6)N7CCOCC7)NC8=CC=C(C=CC9=CC=C(C=C9S(=O)(=O)[O-])N%10N=C([C-]%11N=[N]%12C=%13C=CC(=CC%13C(=O)[O-][Cu+2]%12O=C%11%10)S(=O)(=O)[O-])C)C(=C8)S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])C)[N]2=NC=%14C=CC=CC1%14

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

86438-36-0