1-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3-(phenylmethyl)-1-azoniabicyclo[2.2.2]octane dibromide

Systemtic Name: 1-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3-(phenylmethyl)-1-azoniabicyclo[2.2.2]octane dibromide Openeye Name: 3-benzyl-1-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]quinuclidin-1-ium dibromide CAS Name: 1-[9-(1-methyl-1-piperidin-1-iumyl)nonyl]-3-(phenylmethyl)-1-azoniabicyclo[2.2.2]octane dibromide IUPAC Name: 3-benzyl-1-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane dibromide Traditional Name: 3-benzyl-1-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]quinuclidin-1-ium dibromide Formula: C29H50Br2N2 MolecularWeight: 586.5287

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCC1)CCCCCCCCC[N+]23CCC(CC2)C(C3)CC4=CC=CC=C4.[Br-].[Br-]

Isomeric SMILES

C[N+]1(CCCCC1)CCCCCCCCC[N+]23CCC(CC2)C(C3)CC4=CC=CC=C4.[Br-].[Br-]

InChI

InChI=1S/C29H50N2.2BrH/c1-30(20-12-8-13-21-30)19-11-5-3-2-4-6-14-22-31-23-17-28(18-24-31)29(26-31)25-27-15-9-7-10-16-27;;/h7,9-10,15-16,28-29H,2-6,8,11-14,17-26H2,1H3;2*1H/q+2;;/p-2