3-bromanyl-4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-benzoate

Systemtic Name: 3-bromanyl-4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-benzoate Openeye Name: 3-bromo-4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-benzoate CAS Name: 3-bromo-4-[(4-ethyl-1-piperazin-4-iumyl)sulfonyl]benzoate IUPAC Name: 3-bromo-4-(4-ethylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-bromo-4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-benzoate Formula: C13H17BrN2O4S MolecularWeight: 377.25408

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)C(=O)[O-])Br

Isomeric SMILES

CC[NH+]1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)C(=O)[O-])Br

InChI

InChI=1S/C13H17BrN2O4S/c1-2-15-5-7-16(8-6-15)21(19,20)12-4-3-10(13(17)18)9-11(12)14/h3-4,9H,2,5-8H2,1H3,(H,17,18)