(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-2-ol

Systemtic Name: (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-2-ol Openeye Name: (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-2-ol CAS Name: (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-2-propanol IUPAC Name: (2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-2-ol Traditional Name: (2S)-1-piperonyloxy-3-(4-pyridin-1-ium-2-ylpiperazino)propan-2-ol Formula: C20H26N3O4+ MolecularWeight: 372.43814

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(COCC2=CC3=C(C=C2)OCO3)O)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CN(CCN1C[C@@H](COCC2=CC3=C(C=C2)OCO3)O)C4=CC=CC=[NH+]4

InChI

InChI=1S/C20H25N3O4/c24-17(14-25-13-16-4-5-18-19(11-16)27-15-26-18)12-22-7-9-23(10-8-22)20-3-1-2-6-21-20/h1-6,11,17,24H,7-10,12-15H2/p+1/t17-/m0/s1