PYRIDINIUM, 1-​[4-​[[4-​[2-​[5-​(ACETYLAMINO)​-​2-​METHOXY-​4-​[2-​(3,​6,​8-​TRISULFO-​2-​NAPHTHALENYL)​DIAZENYL]​PHENYL]​DIAZENYL]​-​8-​SULFO-​1-​NAPHTHALENYL]​AMINO]​-​6-​AMINO-​1,​3,​5-​TRIAZIN-​2-​YL]​-​3-​CARBOXY-​, INNER SALT, SODIUM SALT (1:X)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101023668

Structure

InChI Key FXDZGEHGDLOBCJ-UHFFFAOYSA-O
Smiles COc1cc(N=Nc2cc3c(cc(cc3cc2S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O)c(NC(C)=O)cc1N=Nc1ccc(Nc2nc(N)nc(n2)-[n+]2cccc(c2)C(O)=O)c2c(cccc12)S(O)(=O)=O
InChI
InChI=1S/C38H29N11O16S4/c1-18(50)40-26-15-28(30(65-2)16-27(26)46-48-29-14-23-20(12-33(29)69(62,63)64)11-21(66(53,54)55)13-32(23)68(59,60)61)47-45-24-8-9-25(34-22(24)6-3-7-31(34)67(56,57)58)41-37-42-36(39)43-38(44-37)49-10-4-5-19(17-49)35(51)52/h3-17H,1-2H3,(H8-,39,40,41,42,43,44,47,48,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H30N11O16S4
Molecular Weight 1024.07
AlogP 5.17
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 13.0
Polar Surface Area 430.6
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 1316184-44-7
NORMAN SUSDAT
PubChem 89803079
CONTENTS