HYDROGEN 5-METHYL-2-[2-[[5-PHENYL-3-(3-SULPHONATOPROPYL)-3H-BENZOXAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-(3-SULPHONATOPROPYL)BENZOXAZOLIUM

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070126

Structure

InChI Key NFYQVUOVNAWSLM-UHFFFAOYSA-N
Smiles [H+].O=S(=O)([O-])CCCN1C(OC=2C=CC(=CC21)C=3C=CC=CC3)=CC(=CC=4OC=5C=CC(=CC5[N+]4CCCS(=O)(=O)[O-])C)CC
InChI
InChI=1/C32H34N2O8S2.H2/c1-3-24(20-31-33(15-7-17-43(35,36)37)27-19-23(2)11-13-29(27)41-31)21-32-34(16-8-18-44(38,39)40)28-22-26(12-14-30(28)42-32)25-9-5-4-6-10-25;/h4-6,9-14,19-22H,3,7-8,15-18H2,1-2H3,(H-,35,36,37,38,39,40);1H/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H35N2O8S2
Molecular Weight 639.18
AlogP 6.14
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 12.0
Polar Surface Area 143.1
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 64722-50-5
NORMAN SUSDAT
CONTENTS