3-(1,3-benzodioxol-5-yl)-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole Openeye Name: 3-(1,3-benzodioxol-5-yl)-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole CAS Name: 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazole Traditional Name: 3-(1,3-benzodioxol-5-yl)-5-[[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazole Formula: C19H21N6O3+ MolecularWeight: 381.40844

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC=N2)CC3=NC(=NO3)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC=N2)CC3=NC(=NO3)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C19H20N6O3/c1-5-20-19(21-6-1)25-8-2-7-24(9-10-25)12-17-22-18(23-28-17)14-3-4-15-16(11-14)27-13-26-15/h1,3-6,11H,2,7-10,12-13H2/p+1