2-[[1,1-bis(phenylmethyl)piperidin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide

Systemtic Name: 2-[[1,1-bis(phenylmethyl)piperidin-1-ium-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide Openeye Name: 2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-indan-1-one bromide CAS Name: 2-[[1,1-bis(phenylmethyl)-4-piperidin-1-iumyl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide IUPAC Name: 2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide Traditional Name: 2-[(1,1-dibenzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-indan-1-one bromide Formula: C31H36BrNO3 MolecularWeight: 550.52644

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[N+](CC3)(CC4=CC=CC=C4)CC5=CC=CC=C5)OC.[Br-]

Isomeric SMILES

COC1=C(C=C2C(=C1)CC(C2=O)CC3CC[N+](CC3)(CC4=CC=CC=C4)CC5=CC=CC=C5)OC.[Br-]

InChI

InChI=1S/C31H36NO3.BrH/c1-34-29-19-26-18-27(31(33)28(26)20-30(29)35-2)17-23-13-15-32(16-14-23,21-24-9-5-3-6-10-24)22-25-11-7-4-8-12-25;/h3-12,19-20,23,27H,13-18,21-22H2,1-2H3;1H/q+1;/p-1