2,7-NAPHTHALENEDISULFONIC ACID, 4-HYDROXY-5-[[4-[[4-[[5-HYDROXY-6-[(2-METHOXY-5-SULFOPHENYL)AZO]-7-SULFO-2-NAPHTHALENYL]AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]-5-METHOXY-2-METHYLPHENYL]AZO]-, TETRASODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50904443

Structure

InChI Key ALPKFOALTCELEH-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(OC)C(N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(=NC(=N4)NC5=CC(=C(N=NC=6C=C(C=C7C=C(C=C(O)C67)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C5OC)C)NC=8C=CC=CC8)=C1
InChI
InChI=1/C44H36N10O16S4.4Na/c1-22-13-32(37(70-3)21-31(22)51-53-34-19-28(72(60,61)62)15-24-16-29(73(63,64)65)20-35(55)39(24)34)47-44-49-42(45-25-7-5-4-6-8-25)48-43(50-44)46-26-9-11-30-23(14-26)17-38(74(66,67)68)40(41(30)56)54-52-33-18-27(71(57,58)59)10-12-36(33)69-2;;;;/h4-21,55-56H,1-3H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,46,47,48,49,50);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H36N10O16S4
Molecular Weight 1176.05
AlogP -6.13
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 418.38
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 70236-51-0
NORMAN SUSDAT
CONTENTS