1-[3,5-bis(oxidanyl)phenyl]-4,4-dimethyl-3-(pyridin-1-ium-1-ylmethyl)pentan-1-one sulfate

Systemtic Name: 1-[3,5-bis(oxidanyl)phenyl]-4,4-dimethyl-3-(pyridin-1-ium-1-ylmethyl)pentan-1-one sulfate Openeye Name: 1-(3,5-dihydroxyphenyl)-4,4-dimethyl-3-(pyridin-1-ium-1-ylmethyl)pentan-1-one sulfate CAS Name: 1-(3,5-dihydroxyphenyl)-4,4-dimethyl-3-(1-pyridin-1-iumylmethyl)-1-pentanone sulfate IUPAC Name: 1-(3,5-dihydroxyphenyl)-4,4-dimethyl-3-(pyridin-1-ium-1-ylmethyl)pentan-1-one sulfate Traditional Name: 1-(3,5-dihydroxyphenyl)-4,4-dimethyl-3-(pyridin-1-ium-1-ylmethyl)pentan-1-one sulfate Formula: C38H48N2O10S MolecularWeight: 724.86012

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(CC(=O)C1=CC(=CC(=C1)O)O)C[N+]2=CC=CC=C2.CC(C)(C)C(CC(=O)C1=CC(=CC(=C1)O)O)C[N+]2=CC=CC=C2.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C)C(CC(=O)C1=CC(=CC(=C1)O)O)C[N+]2=CC=CC=C2.CC(C)(C)C(CC(=O)C1=CC(=CC(=C1)O)O)C[N+]2=CC=CC=C2.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C19H23NO3.H2O4S/c2*1-19(2,3)15(13-20-7-5-4-6-8-20)11-18(23)14-9-16(21)12-17(22)10-14;1-5(2,3)4/h2*4-10,12,15H,11,13H2,1-3H3,(H-,21,22);(H2,1,2,3,4)