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

Systemtic Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Openeye Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium CAS Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-pyrazolyl]methyl]-4-phenyl-1,4-diazepan-1-ium IUPAC Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Traditional Name: 1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-pyrazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Formula: C24H29N4O2+ MolecularWeight: 405.51266

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCO3)C[NH+]4CCCN(CC4)C5=CC=CC=C5

Isomeric SMILES

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCO3)C[NH+]4CCCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C24H28N4O2/c1-26-17-20(24(25-26)19-8-9-22-23(16-19)30-15-14-29-22)18-27-10-5-11-28(13-12-27)21-6-3-2-4-7-21/h2-4,6-9,16-17H,5,10-15,18H2,1H3/p+1