N,N',N''-(2,2',2''-NITRILOTRIS(ETHANE-2,1-DIYL)TRIS(1-HEXYL-3-HYDROXY-4-OXO-1,4-DIHYDRO-PYRIDINE-2-CARBOXAMIDE)

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key INFKZSBOVWBSCF-UHFFFAOYSA-N
Smiles CCCCCCN1C=CC(=O)C(=C1C(=O)NCCN(CCNC(=O)C2=C(O)C(=O)C=CN2CCCCCC)CCNC(=O)C3=C(O)C(=O)C=CN3CCCCCC)O
InChI
InChI=1S/C42H63N7O9/c1-4-7-10-13-22-47-25-16-31(50)37(53)34(47)40(56)43-19-28-46(29-20-44-41(57)35-38(54)32(51)17-26-48(35)23-14-11-8-5-2)30-21-45-42(58)36-39(55)33(52)18-27-49(36)24-15-12-9-6-3/h16-18,25-27,53-55H,4-15,19-24,28-30H2,1-3H3,(H,43,56)(H,44,57)(H,45,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H63N7O9
Molecular Weight 809.99
AlogP 2.86
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 27.0
Polar Surface Area 212.15
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 58.0

Cross References

Resources Reference
ChEMBL CHEMBL2298101
PubChem 76320528
CONTENTS