1H-PYRAZOLE-3-CARBOXYLIC ACID, 4,4'-[CARBONYLBIS[IMINO(3-SULFO-4,1-PHENYLENE)IMINO(6-CHLORO-1,3,5-TRIAZINE-4,2-DIYL)IMINO(6-SULFO-3,1-PHENYLENE)AZO]]BIS[4,5-DIHYDRO-5-OXO-1-(4-SULFOPHENYL)-, HEXASODIUM SALT

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

Structure

InChI Key AAEHZZCRKUWBEY-UHFFFAOYSA-H
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC(=CC=C2S(=O)(=O)O)NC3=NC(Cl)=NC(=N3)NC4=CC=C(NC(=O)NC5=CC=C(C=C5S(=O)(=O)[O-])NC=6N=C(Cl)N=C(N6)NC7=CC=C(C(N=NC8C(=O)N(N=C8C(=O)[O-])C9=CC=C(C=C9)S(=O)(=O)[O-])=C7)S(=O)(=O)O)C(=C4)S(=O)(=O)[O-])C%10=CC=C(C=C%10)S(=O)(=O)[O-]
InChI
InChI=1/C51H36Cl2N20O25S6.6Na/c52-45-60-47(54-21-3-15-33(101(87,88)89)31(17-21)66-68-37-39(43(76)77)70-72(41(37)74)25-5-9-27(10-6-25)99(81,82)83)64-49(62-45)56-23-1-13-29(35(19-23)103(93,94)95)58-51(80)59-30-14-2-24(20-36(30)104(96,97)98)57-50-63-46(53)61-48(65-50)55-22-4-16-34(102(90,91)92)32(18-22)67-69-38-40(44(78)79)71-73(42(38)75)26-7-11-28(12-8-26)100(84,85)86;;;;;;/h1-20,37-38H,(H,76,77)(H,78,79)(H2,58,59,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H2,54,56,60,62,64)(H2,55,57,61,63,65);;;;;;/q;6*+1/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H36Cl2N20O25S6
Molecular Weight 1721.88
AlogP -19.83
Hydrogen Bond Acceptor 35.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 20.0
Polar Surface Area 715.58
Heavy Atoms 110.0

Cross References

Resources Reference
CAS NUMBER 70900-42-4
NORMAN SUSDAT
PubChem 16131256
CONTENTS