3-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]piperidin-1-ium-1-yl]-2,2-dimethyl-propan-1-ol

Systemtic Name: 3-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]piperidin-1-ium-1-yl]-2,2-dimethyl-propan-1-ol Openeye Name: 3-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]piperidin-1-ium-1-yl]-2,2-dimethyl-propan-1-ol CAS Name: 3-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-1-piperidin-1-iumyl]-2,2-dimethyl-1-propanol IUPAC Name: 3-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]piperidin-1-ium-1-yl]-2,2-dimethylpropan-1-ol Traditional Name: 2,2-dimethyl-3-[(3S)-3-(4-piperonylpiperazin-4-ium-1-yl)piperidin-1-ium-1-yl]propan-1-ol Formula: C22H37N3O3+2 MolecularWeight: 391.54748

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C[NH+]1CCCC(C1)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)CO

Isomeric SMILES

CC(C)(C[NH+]1CCC[C@@H](C1)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)CO

InChI

InChI=1S/C22H35N3O3/c1-22(2,16-26)15-24-7-3-4-19(14-24)25-10-8-23(9-11-25)13-18-5-6-20-21(12-18)28-17-27-20/h5-6,12,19,26H,3-4,7-11,13-17H2,1-2H3/p+2/t19-/m0/s1