PENTASODIUM 5-[[4-[[4-[[4-[[4-[(3-CARBOXYLATO-4-HYDROXYPHENYL)AZO]SULPHONATO-1-NAPHTHYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]SULPHONATO-1-NAPHTHYL]AZO]SALICYLATE

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

Structure

InChI Key UDARGQXMDNKKQG-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC(=C(N=NC3=CC=C(C=C3)NC4=CC=C(N=NC5=CC(=C(N=NC6=CC=C(O)C(=C6)C(=O)[O-])C=7C=CC=CC57)S(=O)(=O)[O-])C=C4S(=O)(=O)[O-])C=8C=CC=CC28)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C46H31N9O15S3.5Na/c56-38-17-14-26(19-33(38)45(58)59)49-52-36-22-41(72(65,66)67)43(31-7-3-1-5-29(31)36)54-48-25-11-9-24(10-12-25)47-35-16-13-28(21-40(35)71(62,63)64)50-53-37-23-42(73(68,69)70)44(32-8-4-2-6-30(32)37)55-51-27-15-18-39(57)34(20-27)46(60)61;;;;;/h1-23,47,56-57H,(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H31N9O15S3
Molecular Weight 1155.02
AlogP -7.31
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 403.23
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 83846-99-5
NORMAN SUSDAT
CONTENTS