4-methylbenzenesulfonate; 2-[(2Z)-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]ethanol

Systemtic Name: 4-methylbenzenesulfonate; 2-[(2Z)-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]ethanol Openeye Name: 4-methylbenzenesulfonate; 2-[(2Z)-2-[(1-pentylquinolin-1-ium-4-yl)methylene]-1,3-benzoxazol-3-yl]ethanol CAS Name: 4-methylbenzenesulfonate; 2-[(2Z)-2-[(1-pentyl-4-quinolin-1-iumyl)methylidene]-1,3-benzoxazol-3-yl]ethanol IUPAC Name: 4-methylbenzenesulfonate; 2-[(2Z)-2-[(1-pentylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazol-3-yl]ethanol Traditional Name: 2-[(2Z)-2-[(1-amylquinolin-1-ium-4-yl)methylene]-1,3-benzoxazol-3-yl]ethanol tosylate Formula: C31H34N2O5S MolecularWeight: 546.67706

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC[N+]1=CC=C(C2=CC=CC=C21)C=C3N(C4=CC=CC=C4O3)CCO.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCC[N+]1=CC=C(C2=CC=CC=C21)/C=C\3/N(C4=CC=CC=C4O3)CCO.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C24H27N2O2.C7H8O3S/c1-2-3-8-14-25-15-13-19(20-9-4-5-10-21(20)25)18-24-26(16-17-27)22-11-6-7-12-23(22)28-24;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,9-13,15,18,27H,2-3,8,14,16-17H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1