3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: 3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Openeye Name: 3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one CAS Name: 3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)-3-piperidin-1-iumyl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one Traditional Name: 3-[(3R)-1-(1,3-benzodioxol-4-ylmethyl)piperidin-1-ium-3-yl]-1-(4-pyridin-1-ium-2-ylpiperazino)propan-1-one Formula: C25H34N4O3+2 MolecularWeight: 438.56246

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)CC2=C3C(=CC=C2)OCO3)CCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1C[C@@H](C[NH+](C1)CC2=C3C(=CC=C2)OCO3)CCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C25H32N4O3/c30-24(29-15-13-28(14-16-29)23-8-1-2-11-26-23)10-9-20-5-4-12-27(17-20)18-21-6-3-7-22-25(21)32-19-31-22/h1-3,6-8,11,20H,4-5,9-10,12-19H2/p+2/t20-/m1/s1