PYRITIDIUM BROMIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 3K01419ADP
EPA CompTox DTXSID40931389

Structure

InChI Key IXNYZBNLCCQASS-UHFFFAOYSA-N
Smiles [Br-].[Br-].N=1C(=CC(=[N+](C1N)C)C)NC=2C=CC3=C4C=CC(N)=CC4=[N+](C(C=5C=CC(N)=CC5)=C3C2)C
InChI
InChI=1/C26H25N7.2BrH/c1-15-12-24(31-26(29)32(15)2)30-19-9-11-20-21-10-8-18(28)13-23(21)33(3)25(22(20)14-19)16-4-6-17(27)7-5-16;;/h4-14H,1-3H3,(H5,27,28,29,30,31);2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27N7
Molecular Weight 595.07
AlogP 1.1
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 111.16
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 14222-46-9
NORMAN SUSDAT
FDA SRS 3K01419ADP
PubChem 71866
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