TRISODIUM 3-[[4-[[4-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-7-SULPHONATO-1-NAPHTHYL]AZO]-2,5-DIMETHYLPHENYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

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

Structure

InChI Key VQUVUAWDYNXRIM-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(=CC=C(N=NC3=CC(=C(N=NC=4C=C5C(C=CC=C5S(=O)(=O)[O-])=C(C4)S(=O)(=O)[O-])C=C3C)C)C2C1)NC=6N=C(Cl)N=C(N6)N
InChI
InChI=1/C31H24ClN9O9S3.3Na/c1-15-11-26(16(2)10-25(15)40-38-17-12-22-20(28(13-17)53(48,49)50)4-3-5-27(22)52(45,46)47)41-39-24-9-8-23(34-31-36-29(32)35-30(33)37-31)19-7-6-18(14-21(19)24)51(42,43)44;;;/h3-14H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24ClN9O9S3
Molecular Weight 863.0
AlogP -2.84
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 298.49
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 84434-57-1
NORMAN SUSDAT
CONTENTS