Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID70890470

Structure

InChI Key ZDUACFUTTPZPDY-UHFFFAOYSA-N
Smiles [Cl-].[Cl-].CN(C)C1=NC(NC2=CC=C(NC3=CC=C(C=C3)N=NC3=[N+](C)C=CN3C)C=C2)=NC(NC2=CC=C(NC3=CC=C(C=C3)N=NC3=[N+](C)C=CN3C)C=C2)=N1
InChI
InChI=1S/C39H40N16.2ClH/c1-51(2)37-45-35(42-31-11-7-27(8-12-31)40-29-15-19-33(20-16-29)47-49-38-52(3)23-24-53(38)4)44-36(46-37)43-32-13-9-28(10-14-32)41-30-17-21-34(22-18-30)48-50-39-54(5)25-26-55(39)6;;/h7-26H,1-6H3,(H2,42,43,44,45,46,47,48);2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H42Cl2N16
Molecular Weight 804.32
AlogP 2.51
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 158.47
Molecular species None
Aromatic Rings 5.0
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 174514-06-8
NORMAN SUSDAT
PubChem 73557354