1,3-benzodioxol-5-ylmethyl-ethyl-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-ethyl-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-ethyl-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-ethyl-[3-oxo-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]propyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-ethyl-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium Traditional Name: ethyl-[3-keto-3-(4-pyridin-1-ium-2-ylpiperazino)propyl]-piperonyl-ammonium Formula: C22H30N4O3+2 MolecularWeight: 398.4986

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CCC(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC[NH+](CCC(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H28N4O3/c1-2-24(16-18-6-7-19-20(15-18)29-17-28-19)10-8-22(27)26-13-11-25(12-14-26)21-5-3-4-9-23-21/h3-7,9,15H,2,8,10-14,16-17H2,1H3/p+2