SODIUM 4-[(1-BENZOYL-2,7-DIHYDRO-4-METHYL-2,7-DIOXO-3H-DIBENZ[F,IJ]ISOQUINOLIN-6-YL)AMINO]TOLUENE-3-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID80888080

Structure

InChI Key PMPJHLRSBZONMN-UHFFFAOYSA-M
Smiles [Na+].O=C1NC2=C(C=C(NC3=CC=C(C=C3S(=O)(=O)[O-])C)C=4C(=O)C=5C=CC=CC5C(=C1C(=O)C=6C=CC=CC6)C24)C
InChI
InChI=1/C31H22N2O6S.Na/c1-16-12-13-21(23(14-16)40(37,38)39)32-22-15-17(2)28-26-24(19-10-6-7-11-20(19)30(35)25(22)26)27(31(36)33-28)29(34)18-8-4-3-5-9-18;/h3-15,32H,1-2H3,(H,33,36)(H,37,38,39);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H22N2O6S
Molecular Weight 572.1
AlogP 2.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 136.49
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 72152-48-8
NORMAN SUSDAT
CONTENTS