1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-[3-[[4-CHLORO-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYL-5-SULFOPHENYL]-4-[[4-[[4-CHLORO-6-[(4-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULFOPHENYL]AZO]-4,5-DIHYDRO-5-OXO-, TETRASODIUM SALT

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

Structure

InChI Key WEEZPKPTHXXCDK-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2S(=O)(=O)O)NC=3N=C(Cl)N=C(N3)NC4=CC=C(C=C4)S(=O)(=O)[O-])C5=CC(=CC(NC=6N=C(Cl)N=C(N6)NC7=CC=C(C=C7)S(=O)(=O)[O-])=C5C)S(=O)(=O)[O-]
InChI
InChI=1/C35H26Cl2N14O15S4.4Na/c1-15-23(41-35-45-31(37)43-33(47-35)39-17-4-9-20(10-5-17)68(58,59)60)13-21(69(61,62)63)14-24(15)51-28(52)26(27(50-51)29(53)54)49-48-22-11-6-18(12-25(22)70(64,65)66)40-34-44-30(36)42-32(46-34)38-16-2-7-19(8-3-16)67(55,56)57;;;;/h2-14,26H,1H3,(H,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,38,40,42,44,46)(H2,39,41,43,45,47);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H26Cl2N14O15S4
Molecular Weight 1167.92
AlogP -10.93
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 455.41
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 71002-16-9
NORMAN SUSDAT
PubChem 172691
CONTENTS