DISODIUM 4,4'-BIS[(4-MORPHOLINO-6-O-TOLUIDINO-1,3,5-TRIAZIN-2-YL)AMINO]STILBENE-2,2'-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10891825

Structure

InChI Key NPCQBBQZOWVQDB-YHPRVSEPSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1C=CC2=CC=C(C=C2S(=O)(=O)[O-])NC=3N=C(N=C(N3)N4CCOCC4)NC=5C=CC=CC5C)NC=6N=C(N=C(N6)N7CCOCC7)NC=8C=CC=CC8C
InChI
InChI=1/C42H44N12O8S2.2Na/c1-27-7-3-5-9-33(27)45-39-47-37(49-41(51-39)53-17-21-61-22-18-53)43-31-15-13-29(35(25-31)63(55,56)57)11-12-30-14-16-32(26-36(30)64(58,59)60)44-38-48-40(46-34-10-6-4-8-28(34)2)52-42(50-38)54-19-23-62-24-20-54;;/h3-16,25-26H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H44N12O8S2
Molecular Weight 952.25
AlogP -3.0
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 277.72
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 24019-80-5
NORMAN SUSDAT
PubChem 32186
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