4-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate

Systemtic Name: 4-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate Openeye Name: 4-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]butane-2-sulfonate CAS Name: 4-[(2Z)-2-[(1-ethyl-2-quinolin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-2-butanesulfonate IUPAC Name: 4-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate Traditional Name: 4-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]butane-2-sulfonate Formula: C23H24N2O3S2 MolecularWeight: 440.57826

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)CCC(C)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(C=CC2=CC=CC=C21)/C=C\3/N(C4=CC=CC=C4S3)CCC(C)S(=O)(=O)[O-]

InChI

InChI=1S/C23H24N2O3S2/c1-3-24-19(13-12-18-8-4-5-9-20(18)24)16-23-25(15-14-17(2)30(26,27)28)21-10-6-7-11-22(21)29-23/h4-13,16-17H,3,14-15H2,1-2H3