TRISODIUM 1-[4-[[4-[BIS[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]-4,5-DIHYDRO-5-OXO-4-[(2-SULPHONATOPHENYL)AZO]-1H-PYRAZOLE-3-CARBOXYLATE

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

Structure

InChI Key ISAIBYTZDHYGLX-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC=2C=CC=CC2S(=O)(=O)[O-])C3=CC=C(C=C3S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl
InChI
InChI=1/C27H28Cl3N9O13S4.3Na/c28-7-11-53(43,44)13-9-38(10-14-54(45,46)12-8-29)27-33-25(30)32-26(34-27)31-16-5-6-18(20(15-16)56(50,51)52)39-23(40)21(22(37-39)24(41)42)36-35-17-3-1-2-4-19(17)55(47,48)49;;;/h1-6,15,21H,7-14H2,(H,41,42)(H,47,48,49)(H,50,51,52)(H,31,32,33,34);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28Cl3N9O13S4
Molecular Weight 984.92
AlogP -9.77
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 337.37
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 94021-08-6
NORMAN SUSDAT
PubChem 11971234
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