4-[2-[(1-ethyl-6-methoxy-quinolin-1-ium-2-yl)methylidene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate

Systemtic Name: 4-[2-[(1-ethyl-6-methoxy-quinolin-1-ium-2-yl)methylidene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate Openeye Name: 4-[2-[(1-ethyl-6-methoxy-quinolin-1-ium-2-yl)methylene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate CAS Name: 4-[2-[(1-ethyl-6-methoxy-2-quinolin-1-iumyl)methylidene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]-1-butanesulfonate IUPAC Name: 4-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate Traditional Name: 4-[2-[(1-ethyl-6-methoxy-quinolin-1-ium-2-yl)methylene]-5-(trifluoromethyl)-1,3-benzothiazol-3-yl]butane-1-sulfonate Formula: C25H25F3N2O4S2 MolecularWeight: 538.60221

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H25F3N2O4S2/c1-3-29-19(8-6-17-14-20(34-2)9-10-21(17)29)16-24-30(12-4-5-13-36(31,32)33)22-15-18(25(26,27)28)7-11-23(22)35-24/h6-11,14-16H,3-5,12-13H2,1-2H3