4-[(6-ethoxy-3-ethoxycarbonyl-quinolin-1-ium-4-yl)amino]benzoic acid chloride

Systemtic Name: 4-[(6-ethoxy-3-ethoxycarbonyl-quinolin-1-ium-4-yl)amino]benzoic acid chloride Openeye Name: 4-[(6-ethoxy-3-ethoxycarbonyl-quinolin-1-ium-4-yl)amino]benzoic acid chloride CAS Name: 4-[(6-ethoxy-3-ethoxycarbonyl-4-quinolin-1-iumyl)amino]benzoic acid chloride IUPAC Name: 4-[(6-ethoxy-3-ethoxycarbonylquinolin-1-ium-4-yl)amino]benzoic acid chloride Traditional Name: 4-[(3-carbethoxy-6-ethoxy-quinolin-1-ium-4-yl)amino]benzoic acid chloride Formula: C21H21ClN2O5 MolecularWeight: 416.85484

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)C(=O)OCC)NC3=CC=C(C=C3)C(=O)O.[Cl-]

Isomeric SMILES

CCOC1=CC2=C(C(=C[NH+]=C2C=C1)C(=O)OCC)NC3=CC=C(C=C3)C(=O)O.[Cl-]

InChI

InChI=1S/C21H20N2O5.ClH/c1-3-27-15-9-10-18-16(11-15)19(17(12-22-18)21(26)28-4-2)23-14-7-5-13(6-8-14)20(24)25;/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25);1H