4-[[3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-yl]carbamoylamino]benzenesulfonic acid

Systemtic Name: 4-[[3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-yl]carbamoylamino]benzenesulfonic acid Openeye Name: 4-[[3-(1-methyl-2-phenyl-ethyl)oxadiazol-3-ium-5-yl]carbamoylamino]benzenesulfonic acid CAS Name: 4-[[oxo-[[3-(1-phenylpropan-2-yl)-5-oxadiazol-3-iumyl]amino]methyl]amino]benzenesulfonic acid IUPAC Name: 4-[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]benzenesulfonic acid Traditional Name: 4-[[3-(1-methyl-2-phenyl-ethyl)oxadiazol-3-ium-5-yl]carbamoylamino]besylic acid Formula: C18H19N4O5S+ MolecularWeight: 403.43226

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)O

Isomeric SMILES

CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NC3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C18H18N4O5S/c1-13(11-14-5-3-2-4-6-14)22-12-17(27-21-22)20-18(23)19-15-7-9-16(10-8-15)28(24,25)26/h2-10,12-13H,11H2,1H3,(H2-,19,20,21,23,24,25,26)/p+1