5-(ACETYLAMINO)-3-[[4-[[3-[[[4-[2,4-BIS(TERT-PENTYL)PHENOXY]BUTYL]AMINO]CARBONYL]-4-HYDROXY-1-NAPHTHYL]OXY]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key NZCVUOKHPIGKMF-UHFFFAOYSA-N
Smiles O=C(NCCCCOC1=CC=C(C=C1C(C)(C)CC)C(C)(C)CC)C=2C=C(OC3=CC=C(N=NC4=C(O)C5=C(C=C(C=C5NC(=O)C)S(=O)(=O)O)C=C4S(=O)(=O)O)C=C3)C=6C=CC=CC6C2O
InChI
InChI=1/C49H54N4O12S2/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56/h10-11,14-21,24-28,55-56H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63)

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H54N4O12S2
Molecular Weight 954.32
AlogP 12.25
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 18.0
Polar Surface Area 257.56
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 63217-28-7
NORMAN SUSDAT
CONTENTS