TETRASODIUM 4-AMINO-5-HYDROXY-6-[[2-METHOXY-5-METHYL-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-3-[[4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key XFFMTXSFQAZAMM-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC=4C=C(C(=CC4OC)S(=O)(=O)CCOS(=O)(=O)[O-])C)C(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1
InChI
InChI=1/C28H29N5O20S6.4Na/c1-15-11-19(20(51-2)14-21(15)55(37,38)10-8-53-59(48,49)50)31-33-27-23(57(42,43)44)13-16-12-22(56(39,40)41)26(25(29)24(16)28(27)34)32-30-17-3-5-18(6-4-17)54(35,36)9-7-52-58(45,46)47;;;;/h3-6,11-14,34H,7-10,29H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29N5O20S6
Molecular Weight 1034.9
AlogP -10.69
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 420.46
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 85959-29-1
NORMAN SUSDAT
PubChem 135570921
CONTENTS