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

Systemtic Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-(3-phenylpropyl)-1,4-diazepan-4-ium Openeye Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-(3-phenylpropyl)-1,4-diazepan-4-ium CAS Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-(3-phenylpropyl)-1,4-diazepan-4-ium IUPAC Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-(3-phenylpropyl)-1,4-diazepan-4-ium Traditional Name: 1-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-4-(3-phenylpropyl)-1,4-diazepan-4-ium Formula: C25H31N4O2+ MolecularWeight: 419.53924

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)CC2=C(NN=C2)C3=CC4=C(C=C3)OCO4)CCCC5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CCN(C1)CC2=C(NN=C2)C3=CC4=C(C=C3)OCO4)CCCC5=CC=CC=C5

InChI

InChI=1S/C25H30N4O2/c1-2-6-20(7-3-1)8-4-11-28-12-5-13-29(15-14-28)18-22-17-26-27-25(22)21-9-10-23-24(16-21)31-19-30-23/h1-3,6-7,9-10,16-17H,4-5,8,11-15,18-19H2,(H,26,27)/p+1