4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(phenylmethyl)pyridin-1-ium bromide

Systemtic Name: 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(phenylmethyl)pyridin-1-ium bromide Openeye Name: 4-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1-benzyl-pyridin-1-ium bromide CAS Name: 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-(phenylmethyl)pyridin-1-ium bromide IUPAC Name: 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-benzylpyridin-1-ium bromide Traditional Name: 4-[(E)-2-(1,3-benzodioxol-5-yl)vinyl]-1-benzyl-pyridin-1-ium bromide Formula: C21H18BrNO2 MolecularWeight: 396.27712

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C=CC3=CC=[N+](C=C3)CC4=CC=CC=C4.[Br-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)/C=C/C3=CC=[N+](C=C3)CC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C21H18NO2.BrH/c1-2-4-19(5-3-1)15-22-12-10-17(11-13-22)6-7-18-8-9-20-21(14-18)24-16-23-20;/h1-14H,15-16H2;1H/q+1;/p-1/b7-6+;