dimethyl 4,7-bis(oxidanyl)-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylate ethanoate

Systemtic Name: dimethyl 4,7-bis(oxidanyl)-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylate ethanoate Openeye Name: dimethyl 4,7-dihydroxy-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylate acetate CAS Name: 4,7-dihydroxy-2-(1-piperidin-1-iumylidene)-1,3-benzodithiole-5,6-dicarboxylic acid dimethyl ester acetate IUPAC Name: dimethyl 4,7-dihydroxy-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylate acetate Traditional Name: 4,7-dihydroxy-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylic acid dimethyl ester acetate Formula: C18H21NO8S2 MolecularWeight: 443.49124

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].COC(=O)C1=C(C(=C2C(=C1O)SC(=[N+]3CCCCC3)S2)O)C(=O)OC

Isomeric SMILES

CC(=O)[O-].COC(=O)C1=C(C(=C2C(=C1O)SC(=[N+]3CCCCC3)S2)O)C(=O)OC

InChI

InChI=1S/C16H17NO6S2.C2H4O2/c1-22-14(20)8-9(15(21)23-2)11(19)13-12(10(8)18)24-16(25-13)17-6-4-3-5-7-17;1-2(3)4/h3-7H2,1-2H3,(H-,18,19,20,21);1H3,(H,3,4)