2-[[4-CHLORO-6-ISOPROPOXY-1,3,5-TRIAZIN-2-YL]AMINO]-5-[[1-ETHYL-1,6-DIHYDRO-2-HYDROXY-4-METHYL-6-OXO-5-(SULPHOMETHYL)-3-PYRIDYL]AZO]-BENZENE-1,4-DISULPHONIC ACID

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

Structure

InChI Key QNRKVKUHKXUIIN-UHFFFAOYSA-N
Smiles O=C1C(=C(C(N=NC=2C=C(C(=CC2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)OC(C)C)S(=O)(=O)O)=C(O)N1CC)C)CS(=O)(=O)O
InChI
InChI=1/C21H24ClN7O12S3/c1-5-29-17(30)11(8-42(32,33)34)10(4)16(18(29)31)28-27-13-7-14(43(35,36)37)12(6-15(13)44(38,39)40)23-20-24-19(22)25-21(26-20)41-9(2)3/h6-7,9,31H,5,8H2,1-4H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,23,24,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24ClN7O12S3
Molecular Weight 697.03
AlogP 1.97
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 293.22
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 93980-98-4
NORMAN SUSDAT
CONTENTS