[2-[2-(3-ethyl-3-methyl-5-oxidanyl-5-oxidanylidene-pentyl)sulfanylethyl]-3-oxidanylidene-6-(phenylmethyl)piperidin-1-ium-1-ylidene]azanide

Systemtic Name: [2-[2-(3-ethyl-3-methyl-5-oxidanyl-5-oxidanylidene-pentyl)sulfanylethyl]-3-oxidanylidene-6-(phenylmethyl)piperidin-1-ium-1-ylidene]azanide Openeye Name: [6-benzyl-2-[2-(3-ethyl-5-hydroxy-3-methyl-5-oxo-pentyl)sulfanylethyl]-3-oxo-piperidin-1-ium-1-ylidene]azanide CAS Name: [2-[2-[(3-ethyl-5-hydroxy-3-methyl-5-oxopentyl)thio]ethyl]-3-oxo-6-(phenylmethyl)-1-piperidin-1-iumylidene]azanide IUPAC Name: [6-benzyl-2-[2-(3-ethyl-5-hydroxy-3-methyl-5-oxopentyl)sulfanylethyl]-3-oxopiperidin-1-ium-1-ylidene]azanide Traditional Name: [6-benzyl-2-[2-[(3-ethyl-5-hydroxy-5-keto-3-methyl-pentyl)thio]ethyl]-3-keto-piperidin-1-ium-1-ylidene]azanide Formula: C22H32N2O3S MolecularWeight: 404.56608

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(CCSCCC1C(=O)CCC([N+]1=[N-])CC2=CC=CC=C2)CC(=O)O

Isomeric SMILES

CCC(C)(CCSCCC1C(=O)CCC([N+]1=[N-])CC2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C22H32N2O3S/c1-3-22(2,16-21(26)27)12-14-28-13-11-19-20(25)10-9-18(24(19)23)15-17-7-5-4-6-8-17/h4-8,18-19H,3,9-16H2,1-2H3,(H,26,27)