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

Systemtic Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Openeye Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium CAS Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium IUPAC Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Traditional Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Formula: C22H25N4O2+ MolecularWeight: 377.4595

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=CC=CC=C2)CC3=C(NN=C3)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[NH+](CCN(C1)C2=CC=CC=C2)CC3=C(NN=C3)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H24N4O2/c1-2-5-19(6-3-1)26-10-4-9-25(11-12-26)15-18-14-23-24-22(18)17-7-8-20-21(13-17)28-16-27-20/h1-3,5-8,13-14H,4,9-12,15-16H2,(H,23,24)/p+1