TETRASODIUM 5-[[4'-[[2,6-DIAMINO-4-[[8-HYDROXY-3,6-DISULPHONATO-7-[(4-SULPHONATO-1-NAPHTHYL)AZO]-2-NAPHTHYL]AZO]PHENYL]AZO]-3,3'-DIMETHYL[1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE

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

Structure

InChI Key IEDXVLKEGIMVAQ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC=4C(N)=CC(N=NC=5C=C6C(=CC5S(=O)(=O)[O-])C=C(C(N=NC7=CC=C(C=8C=CC=CC78)S(=O)(=O)[O-])=C6O)S(=O)(=O)[O-])=CC4N)C(=C3)C)=CC=C1O
InChI
InChI=1/C47H36N10O13S3.4Na/c1-23-15-25(7-10-36(23)52-50-28-9-13-40(58)33(19-28)47(60)61)26-8-11-37(24(2)16-26)53-56-44-34(48)20-29(21-35(44)49)51-55-39-22-32-27(17-42(39)72(65,66)67)18-43(73(68,69)70)45(46(32)59)57-54-38-12-14-41(71(62,63)64)31-6-4-3-5-30(31)38;;;;/h3-22,58-59H,48-49H2,1-2H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H36N10O13S3
Molecular Weight 1132.09
AlogP -2.97
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 403.11
Heavy Atoms 77.0

Cross References

Resources Reference
CAS NUMBER 68631-12-9
NORMAN SUSDAT
CONTENTS