SODIO(ETHYL)[4-[[4-(ETHYLAMINO)PHENYL][4-[ETHYL(3-SULPHONATOBENZYL)AMINO]PHENYL]METHYLENE]CYCLOHEXA-2,5-DIEN-1-YLIDENE](3-SULPHONATOBENZYL)AMMONIUM

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

Structure

InChI Key ZUPJDRQBTZAVQR-UHFFFAOYSA-N
Smiles [Na+].CCNc1ccc(cc1)c2ccc(CN(CC)c3ccc([CH+]c4ccc(cc4)N(CC)Cc5cccc(c5)[S]([O-])(=O)=O)cc3)cc2[S]([O-])(=O)=O
InChI
InChI=1S/C39H43N3O6S2/c1-4-40-34-17-15-33(16-18-34)38-23-14-32(26-39(38)50(46,47)48)28-42(6-3)36-21-12-30(13-22-36)24-29-10-19-35(20-11-29)41(5-2)27-31-8-7-9-37(25-31)49(43,44)45/h7-23,25-26,40H,4-6,24,27-28H2,1-3H3,(H,43,44,45)(H,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H43N3O6S2
Molecular Weight 713.26
AlogP 7.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 127.25
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 67828-27-7
NORMAN SUSDAT
CONTENTS