N,N'-(2,2'-(2,2'-(1,1'-BINAPHTHYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))BIS(2-(1H-TETRAZOL-1-YL)ACETAMIDE

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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 PRMWALQBXPWEMM-UHFFFAOYSA-N
Smiles O=C(Cn1cnnn1)NCCSCCOc2ccc3ccccc3c2c4c(OCCSCCNC(=O)Cn5cnnn5)ccc6ccccc46
InChI
InChI=1S/C34H36N10O4S2/c45-31(21-43-23-37-39-41-43)35-13-17-49-19-15-47-29-11-9-25-5-1-3-7-27(25)33(29)34-28-8-4-2-6-26(28)10-12-30(34)48-16-20-50-18-14-36-32(46)22-44-24-38-40-42-44/h1-12,23-24H,13-22H2,(H,35,45)(H,36,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H36N10O4S2
Molecular Weight 712.84
AlogP 2.4
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 214.45
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2296445
PubChem 71816326
CONTENTS