[5-(phenoxymethyl)-1H-pyrazol-3-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone

Systemtic Name: [5-(phenoxymethyl)-1H-pyrazol-3-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Openeye Name: [5-(phenoxymethyl)-1H-pyrazol-3-yl]-[4-(2-thienylmethyl)-1,4-diazepan-4-ium-1-yl]methanone CAS Name: [5-(phenoxymethyl)-1H-pyrazol-3-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone IUPAC Name: [5-(phenoxymethyl)-1H-pyrazol-3-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-4-ium-1-yl]methanone Traditional Name: [5-(phenoxymethyl)-1H-pyrazol-3-yl]-[4-(2-thenyl)-1,4-diazepan-4-ium-1-yl]methanone Formula: C21H25N4O2S+ MolecularWeight: 397.5138

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=NNC(=C2)COC3=CC=CC=C3)CC4=CC=CS4

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=NNC(=C2)COC3=CC=CC=C3)CC4=CC=CS4

InChI

InChI=1S/C21H24N4O2S/c26-21(20-14-17(22-23-20)16-27-18-6-2-1-3-7-18)25-10-5-9-24(11-12-25)15-19-8-4-13-28-19/h1-4,6-8,13-14H,5,9-12,15-16H2,(H,22,23)/p+1