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

Systemtic Name: 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-[1-methyl-1-(phenylmethyl)piperidin-1-ium-4-yl]-3-oxidanyl-propan-1-one bromide Openeye Name: 3-(1-benzyl-1-methyl-piperidin-1-ium-4-yl)-1-(5,6-dimethoxybenzothiophen-2-yl)-3-hydroxy-propan-1-one bromide CAS Name: 1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-hydroxy-3-[1-methyl-1-(phenylmethyl)-4-piperidin-1-iumyl]-1-propanone bromide IUPAC Name: 3-(1-benzyl-1-methylpiperidin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-hydroxypropan-1-one bromide Traditional Name: 3-(1-benzyl-1-methyl-piperidin-1-ium-4-yl)-1-(5,6-dimethoxybenzothiophen-2-yl)-3-hydroxy-propan-1-one bromide Formula: C26H32BrNO4S MolecularWeight: 534.50558

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(CC1)C(CC(=O)C2=CC3=CC(=C(C=C3S2)OC)OC)O)CC4=CC=CC=C4.[Br-]

Isomeric SMILES

C[N+]1(CCC(CC1)C(CC(=O)C2=CC3=CC(=C(C=C3S2)OC)OC)O)CC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C26H32NO4S.BrH/c1-27(17-18-7-5-4-6-8-18)11-9-19(10-12-27)21(28)15-22(29)26-14-20-13-23(30-2)24(31-3)16-25(20)32-26;/h4-8,13-14,16,19,21,28H,9-12,15,17H2,1-3H3;1H/q+1;/p-1