4-HYDROXY-7-[[[[5-HYDROXY-6-[(2-METHOXY-4-SULPHOPHENYL)AZO]-7-SULPHO-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-3-[(6-SULPHO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULPHONIC ACID

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

Structure

InChI Key JIXKWIFUWFYHEF-UHFFFAOYSA-N
Smiles O=C(NC=1C=CC2=C(O)C(N=NC=3C=CC4=CC(=CC=C4C3)S(=O)(=O)O)=C(C=C2C1)S(=O)(=O)O)NC=5C=CC6=C(O)C(N=NC7=CC=C(C=C7OC)S(=O)(=O)O)=C(C=C6C5)S(=O)(=O)O
InChI
InChI=1/C38H28N6O16S4/c1-60-31-18-27(62(51,52)53)8-11-30(31)42-44-35-33(64(57,58)59)17-22-14-24(6-10-29(22)37(35)46)40-38(47)39-23-5-9-28-21(13-23)16-32(63(54,55)56)34(36(28)45)43-41-25-4-2-20-15-26(61(48,49)50)7-3-19(20)12-25/h2-18,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28N6O16S4
Molecular Weight 952.04
AlogP 8.03
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 357.74
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 94022-36-3
NORMAN SUSDAT
PubChem 3023314
CONTENTS