AMMONIUM SODIUM 5-METHOXY-4-[[2-[[2-METHOXY-5-METHYL-4-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AZO]-1,3-DIOXOBUTYL]AMINO]-2-METHYLBENZENESULPHONATE

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

Structure

InChI Key LEKJZKMNUQOOBO-UHFFFAOYSA-M
Smiles [Na+].O=C(NC=1C=C(C(=CC1OC)S(=O)(=O)[O-])C)C(N=NC=2C=C(C(=CC2OC)S(=O)(=O)CCOS(=O)(=O)[O-])C)C(=O)C.[NH4+]
InChI
InChI=1/C22H27N3O13S3.H3N.Na/c1-12-9-16(18(37-5)10-19(12)39(28,29)7-6-38-41(33,34)35)24-25-21(14(3)26)22(27)23-15-8-13(2)20(40(30,31)32)11-17(15)36-4;;/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35);1H3;/q;;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H27N3O13S3
Molecular Weight 676.08
AlogP -1.34
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 279.29
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 85940-64-3
NORMAN SUSDAT
PubChem 163502
CONTENTS