TRISODIUM 1-[5-[[4-[BIS[2-[(2-CHLOROETHYL)SULPHONYL]ETHYL]AMINO]-6-CHLORO-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYL-3-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 OLBBDIXXVROMAA-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC=2C=CC=CC2S(=O)(=O)[O-])C3=CC(=CC(=C3C)S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl
InChI
InChI=1/C28H30Cl3N9O13S4.3Na/c1-16-19(40-24(41)22(23(38-40)25(42)43)37-36-18-4-2-3-5-20(18)56(48,49)50)14-17(15-21(16)57(51,52)53)32-27-33-26(31)34-28(35-27)39(8-12-54(44,45)10-6-29)9-13-55(46,47)11-7-30;;;/h2-5,14-15,22H,6-13H2,1H3,(H,42,43)(H,48,49,50)(H,51,52,53)(H,32,33,34,35);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30Cl3N9O13S4
Molecular Weight 998.94
AlogP -9.46
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 337.37
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 94021-10-0
NORMAN SUSDAT
PubChem 11971236
CONTENTS