1-[[5-(2-fluoranyl-4-methoxy-phenyl)-1H-pyrazol-4-yl]methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepan-1-ium

Systemtic Name: 1-[[5-(2-fluoranyl-4-methoxy-phenyl)-1H-pyrazol-4-yl]methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepan-1-ium Openeye Name: 1-[[5-(2-fluoro-4-methoxy-phenyl)-1H-pyrazol-4-yl]methyl]-4-(2-thienylmethyl)-1,4-diazepan-1-ium CAS Name: 1-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepan-1-ium IUPAC Name: 1-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-(thiophen-2-ylmethyl)-1,4-diazepan-1-ium Traditional Name: 1-[[5-(2-fluoro-4-methoxy-phenyl)-1H-pyrazol-4-yl]methyl]-4-(2-thenyl)-1,4-diazepan-1-ium Formula: C21H26FN4OS+ MolecularWeight: 401.520743

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C2=C(C=NN2)C[NH+]3CCCN(CC3)CC4=CC=CS4)F

Isomeric SMILES

COC1=CC(=C(C=C1)C2=C(C=NN2)C[NH+]3CCCN(CC3)CC4=CC=CS4)F

InChI

InChI=1S/C21H25FN4OS/c1-27-17-5-6-19(20(22)12-17)21-16(13-23-24-21)14-25-7-3-8-26(10-9-25)15-18-4-2-11-28-18/h2,4-6,11-13H,3,7-10,14-15H2,1H3,(H,23,24)/p+1