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

Systemtic Name: dimethyl 4,7-bis(oxidanyl)-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylate Openeye Name: dimethyl 4,7-dihydroxy-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylate CAS Name: 4,7-dihydroxy-2-(1-piperidin-1-iumylidene)-1,3-benzodithiole-5,6-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 4,7-dihydroxy-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylate Traditional Name: 4,7-dihydroxy-2-piperidin-1-ium-1-ylidene-1,3-benzodithiole-5,6-dicarboxylic acid dimethyl ester Formula: C16H18NO6S2+ MolecularWeight: 384.44722

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17NO6S2/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/h3-7H2,1-2H3,(H-,18,19,20,21)/p+1