Benzoic acid, 2-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-4-[[2-(sulfooxy)ethyl]sulfonyl]-, sodium salt

85631-81-8

CAS Name

Benzoic acid, 2-[(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino]-4-[[2-(sulfooxy)ethyl]sulfonyl]-, sodium salt (1:?)

Molecular Formula

C₂₃H₁₈N₂O₁₃S₃.xNa

Other Names and Identifiers

InChI

InChI=1S/C23H18N2O13S3.Na/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37;/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37);

InChIKey

InChIKey=BKHUTEQRGZKKMM-UHFFFAOYSA-N

SMILES

N(C1=C2C(C(=O)C=3C(C2=O)=CC=CC3)=C(N)C(S(=O)(=O)O)=C1)C4=C(C(O)=O)C=CC(S(CCOS(=O)(=O)O)(=O)=O)=C4.[Na]

Canonical SMILES

[Na].O=C(O)C1=CC=C(C=C1NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O

Other Names for this Substance