3,3-[VINYLENEBIS[(3-SULPHO-P-PHENYLENE)AZO]]BIS[6-AMINO-4-HYDROXYNAPHTHALENE-2-SULPHONIC] 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 SIJXIJVTMFHNFM-GPEOJNFKSA-N
Smiles [Li+].[Na+].[Na+].[Na+].CN(CCO)CCO.Nc1ccc2C=C(C(=N/Nc3ccc(C=Cc4ccc(NN=C5C(=O)c6cc(N)ccc6C=C5[S]([O-])(=O)=O)c(c4)[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)C(=O)c2c1)[S]([O-])(=O)=O
InChI
InChI=1S/C34H26N6O14S4/c35-21-7-4-19-12-29(57(49,50)51)31(33(41)24(19)14-21)39-37-23-9-6-18(27(16-23)55(43,44)45)3-1-17-2-10-26(28(11-17)56(46,47)48)38-40-32-30(58(52,53)54)13-20-5-8-22(36)15-25(20)34(32)42/h1-16,31-32H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b3-1+,39-37+,40-38+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N6O14S4
Molecular Weight 870.04
AlogP 4.67
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 353.1
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 83783-95-3
NORMAN SUSDAT
CONTENTS