Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40885656

Structure

InChI Key YHUMHXRJQYDDAR-UHFFFAOYSA-N
Smiles O=C(C1=CC=C(N=NC2=CC=C(C=C2C)N(CC)CC(O)C[N+](C)(C)C)C=C1)C[N+](C)(C)C.F[B-](F)(F)F.F[B-](F)(F)F
InChI
InChI=1/C26H41N5O2.2BF4/c1-9-29(17-24(32)18-30(3,4)5)23-14-15-25(20(2)16-23)28-27-22-12-10-21(11-13-22)26(33)19-31(6,7)8;2*2-1(3,4)5/h10-16,24,32H,9,17-19H2,1-8H3;;/q+2;2*-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H41N5O2
Molecular Weight 629.33
AlogP 6.79
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 65.26
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 36936-37-5
NORMAN SUSDAT
PubChem 162232