[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] benzenesulfonate

Systemtic Name: [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] benzenesulfonate Openeye Name: [4-[1-(3-imidazol-1-ylpropylamino)-1-methyl-ethyl]phenyl] benzenesulfonate CAS Name: benzenesulfonic acid [4-[2-[3-(1-imidazolyl)propylamino]propan-2-yl]phenyl] ester IUPAC Name: [4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] benzenesulfonate Traditional Name: benzenesulfonic acid [4-[1-(3-imidazol-1-ylpropylamino)-1-methyl-ethyl]phenyl] ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2)NCCCN3C=CN=C3

Isomeric SMILES

CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2)NCCCN3C=CN=C3

InChI

InChI=1S/C21H25N3O3S/c1-21(2,23-13-6-15-24-16-14-22-17-24)18-9-11-19(12-10-18)27-28(25,26)20-7-4-3-5-8-20/h3-5,7-12,14,16-17,23H,6,13,15H2,1-2H3