1H-PYRAZOLE-3-CARBOXYLIC ACID, 1-[3-[[4-CHLORO-6-[(3-SULFOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-METHYL-5-SULFOPHENYL]-4-[[4-[[4-CHLORO-6-[(3-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 LPEINYYLAYPWSP-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=CC(=C4)S(=O)(=O)[O-])C5=CC(=CC(NC=6N=C(Cl)N=C(N6)NC7=CC=CC(=C7)S(=O)(=O)[O-])=C5C)S(=O)(=O)[O-]
InChI
InChI=1/C35H26Cl2N14O15S4.4Na/c1-15-23(41-35-45-31(37)44-33(47-35)39-17-5-3-7-20(11-17)68(58,59)60)13-21(69(61,62)63)14-24(15)51-28(52)26(27(50-51)29(53)54)49-48-22-9-8-18(12-25(22)70(64,65)66)40-34-43-30(36)42-32(46-34)38-16-4-2-6-19(10-16)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)(H2,38,40,42,43,46)(H2,39,41,44,45,47);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H26Cl2N14O15S4
Molecular Weight 1167.92
AlogP -12.09
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 461.87
Heavy Atoms 74.0

Cross References

Resources Reference
CAS NUMBER 71113-18-3
NORMAN SUSDAT
PubChem 172731
CONTENTS