4,11-Triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis[[2-[[4-chloro-6-[(2,4-disulfophenyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]-, hexasodium salt

84434-51-5

CAS Name

4,11-Triphenodioxazinedisulfonic acid, 6,13-dichloro-3,10-bis[[2-[[4-chloro-6-[(2,4-disulfophenyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]amino]-, sodium salt (1:6)

Molecular Formula

C₄₀H₃₀Cl₄N₁₄O₂₀S₆.6Na

Other Names and Identifiers

InChI

InChI=1S/C40H30Cl4N14O20S6.6Na/c41-25-28-32(78-30-20(50-28)6-8-22(34(30)84(74,75)76)46-10-12-48-38-54-36(44)56-40(58-38)52-18-4-2-16(80(62,63)64)14-24(18)82(68,69)70)26(42)27-31(25)77-29-19(49-27)5-7-21(33(29)83(71,72)73)45-9-11-47-37-53-35(43)55-39(57-37)51-17-3-1-15(79(59,60)61)13-23(17)81(65,66)67;;;;;;/h1-8,13-14,45-46H,9-12H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,47,51,53,55,57)(H2,48,52,54,56,58);;;;;;

InChIKey

InChIKey=SSSPXDXDAJFPJA-UHFFFAOYSA-N

SMILES

S(=O)(=O)(O)C1=C2C(N=C3C(O2)=C(Cl)C=4C(=C3Cl)OC=5C(N4)=CC=C(NCCNC=6N=C(NC7=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C=C7)N=C(Cl)N6)C5S(=O)(=O)O)=CC=C1NCCNC=8N=C(NC9=C(S(=O)(=O)O)C=C(S(=O)(=O)O)C=C9)N=C(Cl)N8.[Na]

Canonical SMILES

[Na].O=S(=O)(O)C1=CC=C(NC2=NC(Cl)=NC(=N2)NCCNC3=CC=C4N=C5C(Cl)=C6OC7=C(N=C6C(Cl)=C5OC4=C3S(=O)(=O)O)C=CC(NCCNC=8N=C(Cl)N=C(N8)NC9=CC=C(C=C9S(=O)(=O)O)S(=O)(=O)O)=C7S(=O)(=O)O)C(=C1)S(=O)(=O)O

Other Names for this Substance