5,5'-[M-PHENYLENEBIS[AZO(4,6-DIAMINO-M-PHENYLENE)AZO[6(OR 7)-SULPHO-1,4-NAPHTHYLENE]AZO-P-PHENYLENEIMINOCARBONYL-P-PHENYLENEAZO]]DISALICYLIC ACID

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

Structure

InChI Key NWZPNCOEFAJWRC-UHFFFAOYSA-N
Smiles Nc1cc(N)c(cc1N=Nc2cccc(c2)N=Nc3cc(N=Nc4ccc(N=Nc5ccc(NC(=O)c6ccc(cc6)N=Nc7ccc(O)c(c7)C(O)=O)cc5)c8ccc(cc48)[S](O)(=O)=O)c(N)cc3N)N=Nc9ccc(N=Nc%10ccc(NC(=O)c%11ccc(cc%11)N=Nc%12ccc(O)c(c%12)C(O)=O)cc%10)c%13ccc(cc9%13)[S](O)(=O)=O
InChI
InChI=1S/C78H56N22O14S2/c79-61-37-63(81)71(99-95-67-28-26-65(55-24-22-53(35-57(55)67)115(109,110)111)93-87-47-16-12-43(13-17-47)83-75(103)41-4-8-45(9-5-41)85-89-51-20-30-73(101)59(33-51)77(105)106)39-69(61)97-91-49-2-1-3-50(32-49)92-98-70-40-72(64(82)38-62(70)80)100-96-68-29-27-66(56-25-23-54(36-58(56)68)116(112,113)114)94-88-48-18-14-44(15-19-48)84-76(104)42-6-10-46(11-7-42)86-90-52-21-31-74(102)60(34-52)78(107)108/h1-40,101-102H,79-82H2,(H,83,103)(H,84,104)(H,105,106)(H,107,108)(H,109,110,111)(H,112,113,114)

Physicochemical Descriptors

Property Name Value
Molecular Formula C78H56N22O14S2
Molecular Weight 1588.38
AlogP 22.22
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 24.0
Polar Surface Area 590.82
Heavy Atoms 116.0

Cross References

Resources Reference
CAS NUMBER 56898-94-3
NORMAN SUSDAT
CONTENTS