but-2-ynoxybenzene; 1-(2-iodanylphenyl)carbonyl-N-oxidanyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide

Systemtic Name: but-2-ynoxybenzene; 1-(2-iodanylphenyl)carbonyl-N-oxidanyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide Openeye Name: but-2-ynoxybenzene; 1-(2-iodobenzoyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carbohydroxamic acid CAS Name: but-2-ynoxybenzene; N-hydroxy-1-[(2-iodophenyl)-oxomethyl]-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide IUPAC Name: but-2-ynoxybenzene; N-hydroxy-1-(2-iodobenzoyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxamide Traditional Name: but-2-ynoxybenzene; 1-(2-iodobenzoyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carbohydroxamic acid Formula: C23H25IN3O6S+ MolecularWeight: 598.43057

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)NO)C(=O)C2=CC=CC=C2I

Isomeric SMILES

CC#CCOC1=CC=CC=C1.C1CN(CC[N+](=S(=O)=O)C1C(=O)NO)C(=O)C2=CC=CC=C2I

InChI

InChI=1S/C13H14IN3O5S.C10H10O/c14-10-4-2-1-3-9(10)13(19)16-6-5-11(12(18)15-20)17(8-7-16)23(21)22;1-2-3-9-11-10-7-5-4-6-8-10/h1-4,11H,5-8H2,(H-,15,18,20);4-8H,9H2,1H3/p+1