ethyl 3-(1,3-benzothiazol-2-yl)-8-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-6-ethyl-7-oxidanyl-4-oxidanylidene-chromene-2-carboxylate

Systemtic Name: ethyl 3-(1,3-benzothiazol-2-yl)-8-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-6-ethyl-7-oxidanyl-4-oxidanylidene-chromene-2-carboxylate Openeye Name: ethyl 3-(1,3-benzothiazol-2-yl)-8-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-6-ethyl-7-hydroxy-4-oxo-chromene-2-carboxylate CAS Name: 3-(1,3-benzothiazol-2-yl)-8-[(3,3-dimethyl-1-piperidin-1-iumyl)methyl]-6-ethyl-7-hydroxy-4-oxo-1-benzopyran-2-carboxylic acid ethyl ester IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-8-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate Traditional Name: 3-(1,3-benzothiazol-2-yl)-8-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-6-ethyl-7-hydroxy-4-keto-chromene-2-carboxylic acid ethyl ester Formula: C29H33N2O5S+ MolecularWeight: 521.64772

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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+]5CCCC(C5)(C)C)O

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCC(C5)(C)C)O

InChI

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