2-azanyl-4-(cyanomethyl)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-4-(cyanomethyl)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-4-(cyanomethyl)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-4-(cyanomethyl)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-4-(cyanomethyl)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-4-(cyanomethyl)-6-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazino]pyridin-1-ium-3,5-dicarbonitrile Formula: C21H20N7O4S+ MolecularWeight: 466.493

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=[NH+]C(=C(C(=C2C#N)CC#N)C#N)N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

C1CN(CCN1C2=[NH+]C(=C(C(=C2C#N)CC#N)C#N)N)S(=O)(=O)C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C21H19N7O4S/c22-4-3-15-16(12-23)20(25)26-21(17(15)13-24)27-5-7-28(8-6-27)33(29,30)14-1-2-18-19(11-14)32-10-9-31-18/h1-2,11H,3,5-10H2,(H2,25,26)/p+1