4-AMINO-3,6-BIS[[5-[[4-CHLORO-6-[(O-TOLYL)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 XRCOWDWRWQBLFK-UHFFFAOYSA-N
Smiles O=S(=O)(O)C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)O)=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)O)NC5=NC(Cl)=NC(=N5)NC=6C=CC=CC6C)C3N)S(=O)(=O)O)NC7=NC(Cl)=NC(=N7)NC=8C=CC=CC8C
InChI
InChI=1/C42H33Cl2N15O13S4/c1-19-7-3-5-9-24(19)48-41-52-37(43)50-39(54-41)46-22-11-13-28(73(61,62)63)26(17-22)56-58-34-30(75(67,68)69)15-21-16-31(76(70,71)72)35(36(60)32(21)33(34)45)59-57-27-18-23(12-14-29(27)74(64,65)66)47-40-51-38(44)53-42(55-40)49-25-10-6-4-8-20(25)2/h3-18,60H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,46,48,50,52,54)(H2,47,49,51,53,55)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H33Cl2N15O13S4
Molecular Weight 1153.06
AlogP 6.9
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 12.0
Polar Surface Area 451.55
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 81173-72-0
NORMAN SUSDAT
CONTENTS