methyl 5-[[4-[(3-bromanyl-2-fluoranyl-phenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylate

Systemtic Name: methyl 5-[[4-[(3-bromanyl-2-fluoranyl-phenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylate Openeye Name: methyl 5-[[4-[(3-bromo-2-fluoro-phenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylate CAS Name: 5-[[4-[(3-bromo-2-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-2-pyrrolecarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(3-bromo-2-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate Traditional Name: 5-[[4-(3-bromo-2-fluoro-benzyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]-1-methyl-pyrrole-2-carboxylic acid methyl ester Formula: C19H24BrFN3O4S+ MolecularWeight: 489.378963

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=C1S(=O)(=O)N2CCC[NH+](CC2)CC3=C(C(=CC=C3)Br)F)C(=O)OC

Isomeric SMILES

CN1C(=CC=C1S(=O)(=O)N2CCC[NH+](CC2)CC3=C(C(=CC=C3)Br)F)C(=O)OC

InChI

InChI=1S/C19H23BrFN3O4S/c1-22-16(19(25)28-2)7-8-17(22)29(26,27)24-10-4-9-23(11-12-24)13-14-5-3-6-15(20)18(14)21/h3,5-8H,4,9-13H2,1-2H3/p+1