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

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-methyl-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-methyl-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-methyl-[3-oxo-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]propyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-methyl-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]azanium Traditional Name: [3-keto-3-(4-pyridin-1-ium-2-ylpiperazino)propyl]-methyl-piperonyl-ammonium Formula: C21H28N4O3+2 MolecularWeight: 384.47202

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O3/c1-23(15-17-5-6-18-19(14-17)28-16-27-18)9-7-21(26)25-12-10-24(11-13-25)20-4-2-3-8-22-20/h2-6,8,14H,7,9-13,15-16H2,1H3/p+2