3-bromanyl-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate

Systemtic Name: 3-bromanyl-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Openeye Name: 3-bromo-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate CAS Name: 3-bromo-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate IUPAC Name: 3-bromo-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Traditional Name: 3-bromo-4-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzoate Formula: C13H17BrN2O4S MolecularWeight: 377.25408

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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