TRISODIUM 4-[[5-[[4-(4-BUTYLPHENOXY)-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRROLE-3-CARBOXYLATE

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

Structure

InChI Key PZBVTCVOAVDFJQ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC=3N=C(Cl)N=C(N3)OC4=CC=C(C=C4)CCCC)C5=CC=C(C=C5)S(=O)(=O)[O-]
InChI
InChI=1/C30H26ClN7O10S2.3Na/c1-2-3-4-17-5-10-20(11-6-17)48-30-34-28(31)33-29(35-30)32-18-7-14-24(50(45,46)47)23(15-18)36-37-25-22(27(40)41)16-38(26(25)39)19-8-12-21(13-9-19)49(42,43)44;;;/h5-16,25H,2-4H2,1H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,32,33,34,35);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26ClN7O10S2
Molecular Weight 809.03
AlogP -6.22
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 262.72
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 97574-43-1
NORMAN SUSDAT
PubChem 11971427
CONTENTS