3-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-6-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2E)-2-[(1-ethyl-2-quinolin-1-iumyl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-6-methyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C23H25N2O3S2+ MolecularWeight: 441.5862

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=C(S3)C=C(C=C4)C)CCCS(=O)(=O)O

Isomeric SMILES

CC[N+]1=C(C=CC2=CC=CC=C21)/C=C/3\N(C4=C(S3)C=C(C=C4)C)CCCS(=O)(=O)O

InChI

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