1,1'-METHYLENEBIS(4-((HYDROXYIMINO)METHYL)-PYRIDINIUM) DIMETHANESULFONATE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: XV8U2XT4H7

Structure
InChI Key LIBNJJLUCYWGII-UHFFFAOYSA-N
Smile CS(=O)(=O)[O-].CS(=O)(=O)[O-].ON=Cc1cc[n+](C[n+]2ccc(C=NO)cc2)cc1
InChI
InChI=1S/C13H12N4O2.2CH4O3S/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19;2*1-5(2,3)4/h1-10H,11H2;2*1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20N4O8S2
Molecular Weight 448.48
AlogP 0.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 72.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL4594415
FDA SRS XV8U2XT4H7
SureChEMBL SCHEMBL1249212
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