(3S)-1-[(5-bromanyl-2-oxidanyl-phenyl)methyl]-N-methyl-N-(phenylmethyl)piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[(5-bromanyl-2-oxidanyl-phenyl)methyl]-N-methyl-N-(phenylmethyl)piperidin-1-ium-3-carboxamide Openeye Name: (3S)-N-benzyl-1-[(5-bromo-2-hydroxy-phenyl)methyl]-N-methyl-piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methyl-N-(phenylmethyl)-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-N-benzyl-1-[(5-bromo-2-hydroxyphenyl)methyl]-N-methylpiperidin-1-ium-3-carboxamide Traditional Name: (3S)-N-benzyl-1-(5-bromo-2-hydroxy-benzyl)-N-methyl-piperidin-1-ium-3-carboxamide Formula: C21H26BrN2O2+ MolecularWeight: 418.34734

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C(=O)C2CCC[NH+](C2)CC3=C(C=CC(=C3)Br)O

Isomeric SMILES

CN(CC1=CC=CC=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=C(C=CC(=C3)Br)O

InChI

InChI=1S/C21H25BrN2O2/c1-23(13-16-6-3-2-4-7-16)21(26)17-8-5-11-24(14-17)15-18-12-19(22)9-10-20(18)25/h2-4,6-7,9-10,12,17,25H,5,8,11,13-15H2,1H3/p+1/t17-/m0/s1