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

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

Structure

InChI Key KKGKMTZFLPUSTR-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C(O)=C4C=CC(N)=CC4=CC3S(=O)(=O)[O-])=CC=C(N=NC5=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C=8C=CC=CC58)C2C1
InChI
InChI=1/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-34-14-15-35(30-20-24(61(49,50)51)9-11-28(30)34)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H27N7O13S4
Molecular Weight 1028.98
AlogP -3.82
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 349.21
Heavy Atoms 68.0

Cross References

Resources Reference
CAS NUMBER 87440-96-8
NORMAN SUSDAT
PubChem 135853999
CONTENTS