2-BENZYLISOQUINOLINIUM CHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 3GP9SPW8EG
EPA CompTox DTXSID5049651

Structure

InChI Key RFBYOCFNLRHJGJ-UHFFFAOYSA-M
Smiles [Cl-].C=1C=CC(=CC1)C[N+]=2C=CC=3C=CC=CC3C2
InChI
InChI=1/C16H14N.ClH/c1-2-6-14(7-3-1)12-17-11-10-15-8-4-5-9-16(15)13-17;/h1-11,13H,12H2;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N
Molecular Weight 255.08
AlogP 0.18
Number of Rotational Bond 2.0
Polar Surface Area 3.88
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 35674-56-7
NORMAN SUSDAT
FDA SRS 3GP9SPW8EG
PubChem 118855
CONTENTS