1-[[3-(1,3-benzodioxol-5-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-(1,3-benzodioxol-5-yl)-1-(phenylmethyl)pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(1,3-benzodioxol-5-yl)-1-benzyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(1,3-benzodioxol-5-yl)-1-(phenylmethyl)-4-pyrazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[3-(1,3-benzodioxol-5-yl)-1-benzyl-pyrazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C23H25N4O3+ MolecularWeight: 405.4696

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCNC1=O)CC2=CN(N=C2C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCNC1=O)CC2=CN(N=C2C3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5

InChI

InChI=1S/C23H24N4O3/c28-22-8-10-26(11-9-24-22)14-19-15-27(13-17-4-2-1-3-5-17)25-23(19)18-6-7-20-21(12-18)30-16-29-20/h1-7,12,15H,8-11,13-14,16H2,(H,24,28)/p+1