4-AMINO-3,6-BIS[[4-[(2,4-DIAMINOPHENYL)AZO]PHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key CUIVCLNEMZHHLA-KEYXZFSLSA-N
Smiles Nc1ccc(N=Nc2ccc(NN=C3/C(=O)c4c(N)c(N=Nc5ccc(cc5)N=Nc5ccc(N)cc5N)c(cc4C=C3S(O)(=O)=O)S(O)(=O)=O)cc2)c(N)c1
InChI
InChI=1S/C34H29N13O7S2/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38/h1-16,43H,35-39H2,(H,49,50,51)(H,52,53,54)/b44-40+,45-41+,46-42+,47-33-

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H29N13O7S2
Molecular Weight 795.18
AlogP 6.98
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 354.46
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 83221-72-1
NORMAN SUSDAT
ChemSpider 7844703.0
CONTENTS