DISODIUM HYDROGEN 5-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]-2-SULPHONATOPHENYL]AMINO]-6-MORPHOLINO-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]SALICYLATE

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

Structure

InChI Key GKOWVKUBQLNSJG-UHFFFAOYSA-L
Smiles [H+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC=3N=C(N=C(N3)N4CCOCC4)NC5=CC=C(C=C5S(=O)(=O)[O-])NC=6C=C(C(N)=C7C(=O)C=8C=CC=CC8C(=O)C67)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C40H32N10O12S2.2Na.H2/c41-34-31(64(59,60)61)19-28(32-33(34)36(53)25-4-2-1-3-24(25)35(32)52)42-22-9-11-27(30(18-22)63(56,57)58)44-39-45-38(46-40(47-39)50-13-15-62-16-14-50)43-20-5-7-21(8-6-20)48-49-23-10-12-29(51)26(17-23)37(54)55;;;/h1-12,17-19,42,51H,13-16,41H2,(H,54,55)(H,56,57,58)(H,59,60,61)(H2,43,44,45,46,47);;;1H/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H32N10O12S2
Molecular Weight 953.14
AlogP -3.02
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 350.1
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 72927-98-1
NORMAN SUSDAT
CONTENTS