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

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

Structure

InChI Key VEJNUEOLNOYTLZ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=CC5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C27H22ClN7O16S5.4Na/c28-25-31-26(29-15-4-3-5-16(12-15)52(37,38)9-8-51-56(48,49)50)33-27(32-25)30-19-13-17(53(39,40)41)10-14-11-21(55(45,46)47)23(24(36)22(14)19)35-34-18-6-1-2-7-20(18)54(42,43)44;;;;/h1-7,10-13,36H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22ClN7O16S5
Molecular Weight 982.87
AlogP -11.18
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 386.31
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 23354-52-1
NORMAN SUSDAT
PubChem 135730769
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