1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C18H23N4O3+ MolecularWeight: 343.40022

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCO3)C[NH+]4CCC(=O)NCC4

Isomeric SMILES

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCO3)C[NH+]4CCC(=O)NCC4

InChI

InChI=1S/C18H22N4O3/c1-21-11-14(12-22-6-4-17(23)19-5-7-22)18(20-21)13-2-3-15-16(10-13)25-9-8-24-15/h2-3,10-11H,4-9,12H2,1H3,(H,19,23)/p+1