1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]-3-(phenylmethyl)-1-azoniabicyclo[2.2.2]octane dibromide

Systemtic Name: 1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]-3-(phenylmethyl)-1-azoniabicyclo[2.2.2]octane dibromide Openeye Name: 3-benzyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]quinuclidin-1-ium dibromide CAS Name: 1-[7-(1-methyl-1-piperidin-1-iumyl)heptyl]-3-(phenylmethyl)-1-azoniabicyclo[2.2.2]octane dibromide IUPAC Name: 3-benzyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane dibromide Traditional Name: 3-benzyl-1-[7-(1-methylpiperidin-1-ium-1-yl)heptyl]quinuclidin-1-ium dibromide Formula: C27H46Br2N2 MolecularWeight: 558.47554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H46N2.2BrH/c1-28(18-10-6-11-19-28)17-9-3-2-4-12-20-29-21-15-26(16-22-29)27(24-29)23-25-13-7-5-8-14-25;;/h5,7-8,13-14,26-27H,2-4,6,9-12,15-24H2,1H3;2*1H/q+2;;/p-2