TETRASODIUM 4-AMINO-5-HYDROXY-3-[[4-[[4-[[4-HYDROXY-2-[(O-TOLYL)AMINO]PHENYL]AZO]PHENYL]AMINO]-3-SULPHONATOPHENYL]AZO]-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 KSNZFDRXTTZXGC-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC=C(NC5=CC=C(N=NC6=CC=C(O)C=C6NC=7C=CC=CC7C)C=C5)C(=C4)S(=O)(=O)[O-])C3N)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C41H33N9O14S4.4Na/c1-22-4-2-3-5-30(22)44-33-21-28(51)13-17-31(33)48-45-25-8-6-24(7-9-25)43-32-16-12-27(20-34(32)66(56,57)58)47-49-39-35(67(59,60)61)18-23-19-36(68(62,63)64)40(41(52)37(23)38(39)42)50-46-26-10-14-29(15-11-26)65(53,54)55;;;;/h2-21,43-44,51-52H,42H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H33N9O14S4
Molecular Weight 1091.03
AlogP -4.07
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 393.5
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 93982-63-9
NORMAN SUSDAT
CONTENTS