(2S)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-1-ium-1-yl]methyl]pentanedinitrile

Systemtic Name: (2S)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-1-ium-1-yl]methyl]pentanedinitrile Openeye Name: (2S)-2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-ium-1-yl]methyl]pentanedinitrile CAS Name: (2S)-2-[[4-[2,3-dihydro-1,4-benzodioxin-6-yl(oxo)methyl]-1-piperidin-1-iumyl]methyl]pentanedinitrile IUPAC Name: (2S)-2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-ium-1-yl]methyl]pentanedinitrile Traditional Name: (2S)-2-[[4-(2,3-dihydro-1,4-benzodioxin-6-carbonyl)piperidin-1-ium-1-yl]methyl]glutaronitrile Formula: C20H24N3O3+ MolecularWeight: 354.42286

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1C(=O)C2=CC3=C(C=C2)OCCO3)CC(CCC#N)C#N

Isomeric SMILES

C1C[NH+](CCC1C(=O)C2=CC3=C(C=C2)OCCO3)C[C@H](CCC#N)C#N

InChI

InChI=1S/C20H23N3O3/c21-7-1-2-15(13-22)14-23-8-5-16(6-9-23)20(24)17-3-4-18-19(12-17)26-11-10-25-18/h3-4,12,15-16H,1-2,5-6,8-11,14H2/p+1/t15-/m1/s1