2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-(4-methoxyphenyl)-3-pyridinecarbonitrile IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile Traditional Name: 6-(4-methoxyphenyl)-2-(4-piperonylpiperazin-4-ium-1-yl)nicotinonitrile Formula: C25H25N4O3+ MolecularWeight: 429.491

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=NC(=C(C=C2)C#N)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC1=CC=C(C=C1)C2=NC(=C(C=C2)C#N)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H24N4O3/c1-30-21-6-3-19(4-7-21)22-8-5-20(15-26)25(27-22)29-12-10-28(11-13-29)16-18-2-9-23-24(14-18)32-17-31-23/h2-9,14H,10-13,16-17H2,1H3/p+1