5-[[2-AMINO-4-HYDROXY-5-[[4-[(4-NITRO-2-SULPHOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXY-3-[[4-[(4-NITRO-2-SULPHOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key ONKAQVKGLACWNT-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC=3C=C(N=NC4=CC(=CC5=CC(=C(N=NC6=CC=C(C=C6)NC7=CC=C(C=C7S(=O)(=O)O)[N+](=O)[O-])C(O)=C45)S(=O)(=O)O)S(=O)(=O)O)C(N)=CC3O)C=C2)C(=C1)S(=O)(=O)O
InChI
InChI=1/C40H29N11O18S4/c41-28-18-34(52)32(47-44-23-5-1-21(2-6-23)42-29-11-9-25(50(54)55)15-35(29)71(61,62)63)19-31(28)46-48-33-17-27(70(58,59)60)13-20-14-37(73(67,68)69)39(40(53)38(20)33)49-45-24-7-3-22(4-8-24)43-30-12-10-26(51(56)57)16-36(30)72(64,65)66/h1-19,42-43,52-53H,41H2,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H31N11O18S4
Molecular Weight 1079.06
AlogP 9.37
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 16.0
Polar Surface Area 468.46
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 94021-34-8
NORMAN SUSDAT
PubChem 16132041
CONTENTS