1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(3-fluorobenzyl)-1-(piazthiol-5-ylmethyl)-1,4-diazepan-1-ium-5-one Formula: C19H20FN4OS+ MolecularWeight: 371.451703

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC(=CC=C2)F)CC3=CC4=NSN=C4C=C3

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC(=CC=C2)F)CC3=CC4=NSN=C4C=C3

InChI

InChI=1S/C19H19FN4OS/c20-16-3-1-2-14(10-16)13-24-9-8-23(7-6-19(24)25)12-15-4-5-17-18(11-15)22-26-21-17/h1-5,10-11H,6-9,12-13H2/p+1