TETRASODIUM 4,4'-BIS[[4-[(2-CARBAMOYLETHYL)(2-HYDROXYETHYL)AMINO]-6-(P-SULPHONATOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID5029348

Structure

InChI Key BHMCWKHQTHVFST-MBCFVHIPSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(N)CCN(C=1N=C(N=C(N1)NC2=CC=C(C=CC3=CC=C(C=C3S(=O)(=O)[O-])NC4=NC(=NC(=N4)N(CCO)CCC(=O)N)NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=C2)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-])CCO
InChI
InChI=1/C42H46N14O16S4.4Na/c43-35(59)15-17-55(19-21-57)41-51-37(45-27-7-11-31(12-8-27)73(61,62)63)49-39(53-41)47-29-5-3-25(33(23-29)75(67,68)69)1-2-26-4-6-30(24-34(26)76(70,71)72)48-40-50-38(46-28-9-13-32(14-10-28)74(64,65)66)52-42(54-40)56(20-22-58)18-16-36(44)60;;;;/h1-14,23-24,57-58H,15-22H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H46N14O16S4
Molecular Weight 1218.14
AlogP -12.58
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 24.0
Polar Surface Area 495.82
Heavy Atoms 80.0

Cross References

Resources Reference
CAS NUMBER 29637-52-3
NORMAN SUSDAT
PubChem 71436770
CONTENTS