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

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

Structure

InChI Key ADKNJTIHAWDJKQ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C(N=NC2=CC=C(N=NC3=CC=C(NC=4N=C(Cl)N=C(N4)N)C=5C=CC(=CC35)S(=O)(=O)[O-])C=6C=CC(=CC26)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-]
InChI
InChI=1/C29H20ClN9O12S4.4Na/c30-27-33-28(31)35-29(34-27)32-21-6-7-23(19-11-14(52(40,41)42)1-4-17(19)21)37-36-22-8-9-24(20-12-15(53(43,44)45)2-5-18(20)22)38-39-25-13-16(54(46,47)48)3-10-26(25)55(49,50)51;;;;/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H20ClN9O12S4
Molecular Weight 936.91
AlogP -7.55
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 355.69
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 85586-79-4
NORMAN SUSDAT
CONTENTS