2-[(4-tert-butylphenyl)methyl]-6-fluoranyl-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide

Systemtic Name: 2-[(4-tert-butylphenyl)methyl]-6-fluoranyl-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide Openeye Name: 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide CAS Name: 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide IUPAC Name: 2-[(4-tert-butylphenyl)methyl]-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide Traditional Name: 2-(4-tert-butylbenzyl)-6-fluoro-1-undecyl-3,4-dihydroisoquinolin-2-ium bromide Formula: C31H45BrFN MolecularWeight: 530.598103

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2)F)CC3=CC=C(C=C3)C(C)(C)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCC1=[N+](CCC2=C1C=CC(=C2)F)CC3=CC=C(C=C3)C(C)(C)C.[Br-]

InChI

InChI=1S/C31H45FN.BrH/c1-5-6-7-8-9-10-11-12-13-14-30-29-20-19-28(32)23-26(29)21-22-33(30)24-25-15-17-27(18-16-25)31(2,3)4;/h15-20,23H,5-14,21-22,24H2,1-4H3;1H/q+1;/p-1