3-(1,3-benzothiazol-2-yl)-8-[(2,6-dimethylpiperidin-1-ium-1-yl)methyl]-2-ethoxycarbonyl-6-ethyl-4-oxidanylidene-chromen-7-olate

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-8-[(2,6-dimethylpiperidin-1-ium-1-yl)methyl]-2-ethoxycarbonyl-6-ethyl-4-oxidanylidene-chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-8-[(2,6-dimethylpiperidin-1-ium-1-yl)methyl]-2-ethoxycarbonyl-6-ethyl-4-oxo-chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-8-[(2,6-dimethyl-1-piperidin-1-iumyl)methyl]-2-ethoxycarbonyl-6-ethyl-4-oxo-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-8-[(2,6-dimethylpiperidin-1-ium-1-yl)methyl]-2-ethoxycarbonyl-6-ethyl-4-oxochromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-8-[(2,6-dimethylpiperidin-1-ium-1-yl)methyl]-6-ethyl-4-keto-chromen-7-olate Formula: C29H32N2O5S MolecularWeight: 520.63978

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5C(CCCC5C)C)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5C(CCCC5C)C)[O-]

InChI

InChI=1S/C29H32N2O5S/c1-5-18-14-19-25(33)23(28-30-21-12-7-8-13-22(21)37-28)27(29(34)35-6-2)36-26(19)20(24(18)32)15-31-16(3)10-9-11-17(31)4/h7-8,12-14,16-17,32H,5-6,9-11,15H2,1-4H3