4-[6-imidazol-1-yl-4-(5-oxidanylidene-2H-pyrrol-1-yl)octan-2-yl]benzenesulfinate

Systemtic Name: 4-[6-imidazol-1-yl-4-(5-oxidanylidene-2H-pyrrol-1-yl)octan-2-yl]benzenesulfinate Openeye Name: 4-[5-imidazol-1-yl-1-methyl-3-(5-oxo-2H-pyrrol-1-yl)heptyl]benzenesulfinate CAS Name: 4-[6-(1-imidazolyl)-4-(5-oxo-2H-pyrrol-1-yl)octan-2-yl]benzenesulfinate IUPAC Name: 4-[6-imidazol-1-yl-4-(5-oxo-2H-pyrrol-1-yl)octan-2-yl]benzenesulfinate Traditional Name: 4-[5-imidazol-1-yl-3-(2-keto-3-pyrrolin-1-yl)-1-methyl-heptyl]benzenesulfinate Formula: C21H26N3O3S- MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(CC(C)C1=CC=C(C=C1)S(=O)[O-])N2CC=CC2=O)N3C=CN=C3

Isomeric SMILES

CCC(CC(CC(C)C1=CC=C(C=C1)S(=O)[O-])N2CC=CC2=O)N3C=CN=C3

InChI

InChI=1S/C21H27N3O3S/c1-3-18(23-12-10-22-15-23)14-19(24-11-4-5-21(24)25)13-16(2)17-6-8-20(9-7-17)28(26)27/h4-10,12,15-16,18-19H,3,11,13-14H2,1-2H3,(H,26,27)/p-1