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

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

Structure

InChI Key BFGORUIXPULGPD-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(NC=4N=C(Cl)N=C(N4)N)C=5C=CC(=CC35)S(=O)(=O)[O-])=CC=C(N=NC=6C=C7C(C=CC=C7S(=O)(=O)[O-])=C(C6)S(=O)(=O)[O-])C2C1
InChI
InChI=1/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-25-8-9-28(22-14-17(56(44,45)46)4-6-19(22)25)43-42-26-10-11-27(23-15-18(57(47,48)49)5-7-20(23)26)41-40-16-12-24-21(30(13-16)59(53,54)55)2-1-3-29(24)58(50,51)52;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H22ClN9O12S4
Molecular Weight 986.92
AlogP -6.4
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 355.69
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 84434-58-2
NORMAN SUSDAT
CONTENTS