2-[4-(2,4-dipentylphenoxy)butyl]isoquinolin-2-ium bromide

Systemtic Name: 2-[4-(2,4-dipentylphenoxy)butyl]isoquinolin-2-ium bromide Openeye Name: 2-[4-(2,4-dipentylphenoxy)butyl]isoquinolin-2-ium bromide CAS Name: 2-[4-(2,4-dipentylphenoxy)butyl]isoquinolin-2-ium bromide IUPAC Name: 2-[4-(2,4-dipentylphenoxy)butyl]isoquinolin-2-ium bromide Traditional Name: 2-[4-(2,4-diamylphenoxy)butyl]isoquinolin-2-ium bromide Formula: C29H40BrNO MolecularWeight: 498.538

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC(=C(C=C1)OCCCC[N+]2=CC3=CC=CC=C3C=C2)CCCCC.[Br-]

Isomeric SMILES

CCCCCC1=CC(=C(C=C1)OCCCC[N+]2=CC3=CC=CC=C3C=C2)CCCCC.[Br-]

InChI

InChI=1S/C29H40NO.BrH/c1-3-5-7-13-25-17-18-29(27(23-25)15-8-6-4-2)31-22-12-11-20-30-21-19-26-14-9-10-16-28(26)24-30;/h9-10,14,16-19,21,23-24H,3-8,11-13,15,20,22H2,1-2H3;1H/q+1;/p-1