Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4R54KVW6N8
EPA CompTox DTXSID80200905

Structure

InChI Key VHYAWLPWWTTXKM-UHFFFAOYSA-N
Smiles CN(C)CCCNc1c2C(=O)c3c(cccc3)C(=O)c2c(NCCCN(C)C)cc1
InChI
InChI=1S/C24H32N4O2/c1-27(2)15-7-13-25-19-11-12-20(26-14-8-16-28(3)4)22-21(19)23(29)17-9-5-6-10-18(17)24(22)30/h5-6,9-12,25-26H,7-8,13-16H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32N4O2
Molecular Weight 408.25
AlogP 3.19
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 64.68
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 52869-33-7
NORMAN SUSDAT
FDA SRS 4R54KVW6N8
PubChem 40567
ChemSpider 37065.0