[1-[(5-bromanyl-2-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]-phenethyl-(phenylmethyl)azanium

Systemtic Name: [1-[(5-bromanyl-2-oxidanyl-phenyl)methyl]piperidin-1-ium-4-yl]-phenethyl-(phenylmethyl)azanium Openeye Name: benzyl-[1-[(5-bromo-2-hydroxy-phenyl)methyl]piperidin-1-ium-4-yl]-phenethyl-ammonium CAS Name: [1-[(5-bromo-2-hydroxyphenyl)methyl]-4-piperidin-1-iumyl]-phenethyl-(phenylmethyl)ammonium IUPAC Name: benzyl-[1-[(5-bromo-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-phenethylazanium Traditional Name: benzyl-[1-(5-bromo-2-hydroxy-benzyl)piperidin-1-ium-4-yl]-phenethyl-ammonium Formula: C27H33BrN2O+2 MolecularWeight: 481.46772

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1[NH+](CCC2=CC=CC=C2)CC3=CC=CC=C3)CC4=C(C=CC(=C4)Br)O

Isomeric SMILES

C1C[NH+](CCC1[NH+](CCC2=CC=CC=C2)CC3=CC=CC=C3)CC4=C(C=CC(=C4)Br)O

InChI

InChI=1S/C27H31BrN2O/c28-25-11-12-27(31)24(19-25)21-29-16-14-26(15-17-29)30(20-23-9-5-2-6-10-23)18-13-22-7-3-1-4-8-22/h1-12,19,26,31H,13-18,20-21H2/p+2