TETRASODIUM 3-[[5-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXY-5-[(1-OXOPROPYL)AMINO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key VABDKENPZVVJQD-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC(=CC2=CC(=C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])NC=4N=C(Cl)N=C(N4)NC5=CC=CC(=C5)S(=O)(=O)CCOS(=O)(=O)[O-])C(O)=C21)S(=O)(=O)[O-])S(=O)(=O)[O-])CC
InChI
InChI=1/C30H27ClN8O17S5.4Na/c1-2-24(40)34-21-14-19(58(44,45)46)10-15-11-23(60(50,51)52)26(27(41)25(15)21)39-38-20-13-17(6-7-22(20)59(47,48)49)33-30-36-28(31)35-29(37-30)32-16-4-3-5-18(12-16)57(42,43)9-8-56-61(53,54)55;;;;/h3-7,10-14,41H,2,8-9H2,1H3,(H,34,40)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,32,33,35,36,37);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H27ClN8O17S5
Molecular Weight 1053.91
AlogP -11.04
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 418.9
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 80019-42-7
NORMAN SUSDAT
PubChem 174196
CONTENTS