TRISODIUM 4-AMINO-5-HYDROXY-3-[[4-[(2-HYDROXY-6-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AZO]-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key HINANDINUDNJPJ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C2C(C=CC(O)=C2N=NC3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC=6C=CC=CC6)=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3)=C1
InChI
InChI=1/C32H23N7O11S3.3Na/c33-28-27-18(16-26(53(48,49)50)31(32(27)41)39-34-19-4-2-1-3-5-19)15-25(52(45,46)47)30(28)38-36-21-9-7-20(8-10-21)35-37-29-23-12-11-22(51(42,43)44)14-17(23)6-13-24(29)40;;;/h1-16,40-41H,33H2,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H23N7O11S3
Molecular Weight 843.01
AlogP -2.62
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 312.24
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 53554-24-8
NORMAN SUSDAT
PubChem 135570857
CONTENTS