dimethyl-octyl-[2-[4-[1-phenyl-2-(phenylmethyl)but-3-enyl]piperazin-1-yl]ethyl]azanium bromide

Systemtic Name: dimethyl-octyl-[2-[4-[1-phenyl-2-(phenylmethyl)but-3-enyl]piperazin-1-yl]ethyl]azanium bromide Openeye Name: 2-[4-(2-benzyl-1-phenyl-but-3-enyl)piperazin-1-yl]ethyl-dimethyl-octyl-ammonium bromide CAS Name: dimethyl-octyl-[2-[4-[1-phenyl-2-(phenylmethyl)but-3-enyl]-1-piperazinyl]ethyl]ammonium bromide IUPAC Name: 2-[4-(2-benzyl-1-phenylbut-3-enyl)piperazin-1-yl]ethyl-dimethyl-octylazanium bromide Traditional Name: 2-[4-(2-benzyl-1-phenyl-but-3-enyl)piperazino]ethyl-dimethyl-octyl-ammonium bromide Formula: C33H52BrN3 MolecularWeight: 570.69008

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC[N+](C)(C)CCN1CCN(CC1)C(C2=CC=CC=C2)C(CC3=CC=CC=C3)C=C.[Br-]

Isomeric SMILES

CCCCCCCC[N+](C)(C)CCN1CCN(CC1)C(C2=CC=CC=C2)C(CC3=CC=CC=C3)C=C.[Br-]

InChI

InChI=1S/C33H52N3.BrH/c1-5-7-8-9-10-17-27-36(3,4)28-26-34-22-24-35(25-23-34)33(32-20-15-12-16-21-32)31(6-2)29-30-18-13-11-14-19-30;/h6,11-16,18-21,31,33H,2,5,7-10,17,22-29H2,1,3-4H3;1H/q+1;/p-1