Benzoic acid, 2-[[1-amino-7-[[4-[[6-amino-5-[(3-carboxy-4-hydroxyphenyl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-2-methoxyphenyl]azo]-8-hydroxy-3,6-disulfo-2-naphthalenyl]azo]-5-[[6-amino-5-[(3-carboxy-4-hydroxyphenyl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-, sodium salt

84963-14-4

CAS Name

Benzoic acid, 2-[2-[1-amino-7-[2-[4-[2-[6-amino-5-[2-(3-carboxy-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-2-methoxyphenyl]diazenyl]-8-hydroxy-3,6-disulfo-2-naphthalenyl]diazenyl]-5-[2-[6-amino-5-[2-(3-carboxy-4-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-, sodium salt (1:?)

Molecular Formula

C₅₈H₄₁N₁₅O₂₄S₄.xNa

Other Names and Identifiers

InChI

InChI=1S/C58H41N15O24S4.Na/c1-97-40-19-26(65-72-51-44(101(94,95)96)21-30-28(54(51)77)7-9-35(60)48(30)69-63-25-5-13-39(75)33(18-25)58(83)84)3-11-37(40)67-73-52-42(99(88,89)90)15-22-14-41(98(85,86)87)49(46(61)45(22)55(52)78)70-66-36-10-2-23(16-31(36)56(79)80)64-71-50-43(100(91,92)93)20-29-27(53(50)76)6-8-34(59)47(29)68-62-24-4-12-38(74)32(17-24)57(81)82;/h2-21,74-78H,59-61H2,1H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96);

InChIKey

InChIKey=RAHCHUBBSOLWDN-UHFFFAOYSA-N

SMILES

NC=1C2=C(C=C(S(=O)(=O)O)C1N=NC3=C(C(O)=O)C=C(N=NC=4C(S(=O)(=O)O)=CC5=C(C4O)C=CC(N)=C5N=NC6=CC(C(O)=O)=C(O)C=C6)C=C3)C=C(S(=O)(=O)O)C(N=NC7=C(OC)C=C(N=NC=8C(S(=O)(=O)O)=CC9=C(C8O)C=CC(N)=C9N=NC%10=CC(C(O)=O)=C(O)C=C%10)C=C7)=C2O.[Na]

Canonical SMILES

[Na].O=C(O)C1=CC(N=NC2=C(N)C=CC3=C(O)C(N=NC4=CC=C(N=NC5=C(O)C=6C(C=C5S(=O)(=O)O)=CC(=C(N=NC7=CC=C(N=NC=8C(O)=C9C=CC(N)=C(N=NC%10=CC=C(O)C(=C%10)C(=O)O)C9=CC8S(=O)(=O)O)C=C7C(=O)O)C6N)S(=O)(=O)O)C(OC)=C4)=C(C=C23)S(=O)(=O)O)=CC=C1O

Other Names for this Substance