N,N'-DIBUTYL-N-(4-(BUTYL(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)-6-CHLORO-N'-(2,2,6,6-TETRAMETHYL-4-PIPERIDYL)-1,3,5-TRIAZINE-2,4-DIAMINE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V7UI9K3LPK
EPA CompTox DTXSID70234931

Structure

InChI Key UDPMLRCYSXMNNA-UHFFFAOYSA-N
Smiles CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(nc(Cl)n1)N(CCCC)c1nc(Cl)nc(n1)N(CCCC)C1CC(C)(C)NC(C)(C)C1
InChI
InChI=1S/C36H63Cl2N11/c1-12-15-18-47(25-21-33(4,5)45-34(6,7)22-25)29-39-27(37)41-31(43-29)49(20-17-14-3)32-42-28(38)40-30(44-32)48(19-16-13-2)26-23-35(8,9)46-36(10,11)24-26/h25-26,45-46H,12-24H2,1-11H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H63Cl2N11
Molecular Weight 719.46
AlogP 8.13
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 111.12
Heavy Atoms 49.0

Cross References

Resources Reference
CAS NUMBER 85665-72-1
NORMAN SUSDAT
FDA SRS V7UI9K3LPK
PubChem 11970990
ChemSpider 10144371.0
CONTENTS