4-AMINO-3,6-BIS[[4-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key XYDRRDJXSZKEAP-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1cccc(c1)Nc2nc(nc(Cl)n2)Nc8ccc(N=Nc7c(cc6cc(c(N=Nc3ccc(cc3S(O)(=O)=O)Nc5nc(Nc4cccc(c4)S(O)(=O)=O)nc(Cl)n5)c(O)c6c7N)S(O)(=O)=O)S(O)(=O)=O)c(c8)S(O)(=O)=O
InChI
InChI=1/C40H29Cl2N15O19S6/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-24(26(15-20)79(65,66)67)54-56-32-28(81(71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-10-8-21(16-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H29Cl2N15O19S6
Molecular Weight 1284.95
AlogP 4.78
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 14.0
Polar Surface Area 560.29
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 51357-74-5
NORMAN SUSDAT
CONTENTS