2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]pyridine-3-carboxylic acid

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]pyridine-3-carboxylic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]pyridine-3-carboxylic acid CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]pyridine-3-carboxylic acid Traditional Name: 2-(4-piperonylpiperazin-4-ium-1-yl)nicotinic acid Formula: C18H20N3O4+ MolecularWeight: 342.3691

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=CC=N4)C(=O)O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=CC=N4)C(=O)O

InChI

InChI=1S/C18H19N3O4/c22-18(23)14-2-1-5-19-17(14)21-8-6-20(7-9-21)11-13-3-4-15-16(10-13)25-12-24-15/h1-5,10H,6-9,11-12H2,(H,22,23)/p+1