3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxidanylidene-6-phenyl-1H-pyrimidin-5-yl]propanenitrile

Systemtic Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxidanylidene-6-phenyl-1H-pyrimidin-5-yl]propanenitrile Openeye Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxo-6-phenyl-1H-pyrimidin-5-yl]propanenitrile CAS Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-4-oxo-6-phenyl-1H-pyrimidin-5-yl]propanenitrile IUPAC Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-4-oxo-6-phenyl-1H-pyrimidin-5-yl]propanenitrile Traditional Name: 3-[4-keto-6-phenyl-2-(4-piperonylpiperazin-4-ium-1-yl)-1H-pyrimidin-5-yl]propionitrile Formula: C25H26N5O3+ MolecularWeight: 444.50564

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=O)C(=C(N4)C5=CC=CC=C5)CCC#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=O)C(=C(N4)C5=CC=CC=C5)CCC#N

InChI

InChI=1S/C25H25N5O3/c26-10-4-7-20-23(19-5-2-1-3-6-19)27-25(28-24(20)31)30-13-11-29(12-14-30)16-18-8-9-21-22(15-18)33-17-32-21/h1-3,5-6,8-9,15H,4,7,11-14,16-17H2,(H,27,28,31)/p+1