Benzoic acid, 2-[[[[3-[[4-chloro-6-[ethyl[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]azo]phenylmethyl]azo]-4-sulfo-, copper complex

86024-59-1

CAS Name

Cuprate(4-), [2-[2-[[2-[3-[[4-chloro-6-[ethyl[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-2-(hydroxy-κO)-5-sulfophenyl]diazenyl-κN²]phenylmethyl]diazenyl-κN¹]-4-sulfobenzoato(6-)-κO]-, sodium hydrogen (1:3:1), (SP-4-3)-

Molecular Formula

C₃₃H₂₄ClCuN₉O₁₅S₄.H.3Na

Other Names and Identifiers

InChI

InChI=1S/C33H29ClN9O15S4.Cu.3Na/c1-2-43(20-8-10-21(11-9-20)59(47,48)15-14-58-62(55,56)57)33-37-31(34)36-32(38-33)35-26-17-23(61(52,53)54)18-27(28(26)44)40-42-29(19-6-4-3-5-7-19)41-39-25-16-22(60(49,50)51)12-13-24(25)30(45)46;;;;/h3-13,16-18,44H,2,14-15H2,1H3,(H,45,46)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,35,36,37,38);;;;/q-1;+2;3*+1/p-4

InChIKey

InChIKey=LTWLDSJGFANCIS-UHFFFAOYSA-J

SMILES

O=C1[O-][Cu+2]23[N](C=4C([O-]2)=C(NC=5N=C(N(CC)C6=CC=C(S(CCOS(=O)(=O)[O-])(=O)=O)C=C6)N=C(Cl)N5)C=C(S(=O)(=O)[O-])C4)=N[C-](N=[N]3C=7C1=CC=C(S(=O)(=O)[O-])C7)C8=CC=CC=C8.[H+].[Na+]

Canonical SMILES

[H+].[Na+].O=C1[O-][Cu+2]23[O-]C=4C(=CC(=CC4[N]3=N[C-](N=[N]2C=5C=C(C=CC15)S(=O)(=O)[O-])C=6C=CC=CC6)S(=O)(=O)[O-])NC7=NC(Cl)=NC(=N7)N(C8=CC=C(C=C8)S(=O)(=O)CCOS(=O)(=O)[O-])CC

Other Names for this Substance