TRISODIUM 3-[[4-[[[4-[[2-(ACETYLAMINO)-4-HYDROXYPHENYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]-4-AMINO-5-HYDROXY-6-[(4-SULPHONATOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key BKYJOYYNEXOICV-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(O)C=C2NC(=O)C)C=C1)C3=CC=C(N=NC=4C(N)=C5C(C=C(C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])=C5O)S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])C=C3
InChI
InChI=1/C37H29N9O13S3.3Na/c1-19(47)39-29-18-26(48)12-15-28(29)44-41-24-8-6-22(7-9-24)40-37(50)20-2-4-23(5-3-20)42-45-34-30(61(54,55)56)16-21-17-31(62(57,58)59)35(36(49)32(21)33(34)38)46-43-25-10-13-27(14-11-25)60(51,52)53;;;/h2-18,48-49H,38H2,1H3,(H,39,47)(H,40,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H29N9O13S3
Molecular Weight 969.05
AlogP -2.39
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 377.42
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 67461-03-4
NORMAN SUSDAT
CONTENTS