3-[6-(2,5-dimethoxyphenyl)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate

Systemtic Name: 3-[6-(2,5-dimethoxyphenyl)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate Openeye Name: 3-[6-(2,5-dimethoxyphenyl)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propanoate CAS Name: 3-[6-(2,5-dimethoxyphenyl)-2-[(1-ethyl-6-methyl-2-quinolin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]propanoate IUPAC Name: 3-[6-(2,5-dimethoxyphenyl)-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate Traditional Name: 3-[6-(2,5-dimethoxyphenyl)-2-[(1-ethyl-6-methyl-quinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propionate Formula: C31H30N2O4S MolecularWeight: 526.6459

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=CC2=C1C=CC(=C2)C)C=C3N(C4=C(S3)C=C(C=C4)C5=C(C=CC(=C5)OC)OC)CCC(=O)[O-]

Isomeric SMILES

CC[N+]1=C(C=CC2=C1C=CC(=C2)C)C=C3N(C4=C(S3)C=C(C=C4)C5=C(C=CC(=C5)OC)OC)CCC(=O)[O-]

InChI

InChI=1S/C31H30N2O4S/c1-5-32-23(9-7-22-16-20(2)6-11-26(22)32)18-30-33(15-14-31(34)35)27-12-8-21(17-29(27)38-30)25-19-24(36-3)10-13-28(25)37-4/h6-13,16-19H,5,14-15H2,1-4H3