3,3-[VINYLENEBIS[(3-SULPHO-P-PHENYLENE)AZO]]BIS[5-AMINO-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC] ACID, LITHIUM SODIUM SALT, COMPOUND WITH 2,2-(METHYLIMINO)DIETHANOL

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

Structure

InChI Key KZIDGYISSOAIJU-GPEOJNFKSA-N
Smiles [Li+].[Li+].[Na+].[Na+].[Na+].[Na+].CN(CCO)CCO.Nc1cc(cc2C=C(C(=N/Nc3ccc(C=Cc4ccc(NN=C5C(=O)c6c(N)cc(cc6C=C5[S]([O-])(=O)=O)[S]([O-])(=O)=O)c(c4)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C34H26N6O20S6/c35-22-13-20(61(43,44)45)8-17-10-27(65(55,56)57)31(33(41)29(17)22)39-37-19-5-4-16(25(12-19)63(49,50)51)3-1-15-2-6-24(26(7-15)64(52,53)54)38-40-32-28(66(58,59)60)11-18-9-21(62(46,47)48)14-23(36)30(18)34(32)42/h1-14,31-32H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b3-1+,39-37+,40-38+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N6O20S6
Molecular Weight 1029.95
AlogP 3.16
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 461.84
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 83783-94-2
NORMAN SUSDAT
CONTENTS