DIETHYL[4-[[4-(DIETHYLAMINO)PHENYL][5-[(2,4-DINITROPHENYL)AMINO]-2,4-DISULPHOPHENYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]AMMONIUM HYDROXIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50179952

Structure

InChI Key BIXPYPOIHGNIPR-UHFFFAOYSA-N
Smiles [OH-].O=[N+]([O-])C1=CC=C(NC=2C=C(C(=CC2S(=O)(=O)O)S(=O)(=O)O)C(C3=CC=C(C=C3)N(CC)CC)=C4C=CC(C=C4)=[N+](CC)CC)C(=C1)[N+](=O)[O-]
InChI
InChI=1/C33H35N5O10S2.H2O/c1-5-35(6-2)24-13-9-22(10-14-24)33(23-11-15-25(16-12-23)36(7-3)8-4)27-20-29(32(50(46,47)48)21-31(27)49(43,44)45)34-28-18-17-26(37(39)40)19-30(28)38(41)42;/h9-21,34H,5-8H2,1-4H3,(H-,43,44,45,46,47,48);1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H38N5O10S2
Molecular Weight 743.19
AlogP 4.84
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 247.63
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 25305-96-8
NORMAN SUSDAT
PubChem 3015213
CONTENTS