2-[[1-AMINO-7-[[5-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2-SULPHOPHENYL]AZO]-8-HYDROXY-3,6-DISULPHO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONIC ACID

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

Structure

InChI Key CKQUBMVSCOEBSM-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=C5C(C=CC=C5S(=O)(=O)O)=C4S(=O)(=O)O)C3N)S(=O)(=O)O)NC=6N=C(Cl)N=C(Cl)N6
InChI
InChI=1/C29H19Cl2N9O16S5/c30-27-34-28(31)36-29(35-27)33-12-4-7-18(58(45,46)47)16(10-12)38-40-24-20(60(51,52)53)9-11-8-19(59(48,49)50)23(22(32)21(11)25(24)41)39-37-15-6-5-13-14(26(15)61(54,55)56)2-1-3-17(13)57(42,43)44/h1-10,41H,32H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,33,34,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H19Cl2N9O16S5
Molecular Weight 978.89
AlogP 5.0
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 421.47
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 64253-81-2
NORMAN SUSDAT
CONTENTS