8-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline

Systemtic Name: 8-[[4-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline Openeye Name: 8-[[4-[(2-chloro-6-fluoro-phenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline CAS Name: 8-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline IUPAC Name: 8-[[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline Traditional Name: 8-[[4-(2-chloro-6-fluoro-benzyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]quinoline Formula: C21H22ClFN3O2S+ MolecularWeight: 434.934683

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)CC4=C(C=CC=C4Cl)F

Isomeric SMILES

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)CC4=C(C=CC=C4Cl)F

InChI

InChI=1S/C21H21ClFN3O2S/c22-18-7-2-8-19(23)17(18)15-25-11-4-12-26(14-13-25)29(27,28)20-9-1-5-16-6-3-10-24-21(16)20/h1-3,5-10H,4,11-15H2/p+1