ethyl 3-(azepan-1-ium-1-ylmethyl)-2-methyl-4-oxidanylidene-1H-quinoline-6-carboxylate

Systemtic Name: ethyl 3-(azepan-1-ium-1-ylmethyl)-2-methyl-4-oxidanylidene-1H-quinoline-6-carboxylate Openeye Name: ethyl 3-(azepan-1-ium-1-ylmethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate CAS Name: 3-(1-azepan-1-iumylmethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylic acid ethyl ester IUPAC Name: ethyl 3-(azepan-1-ium-1-ylmethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate Traditional Name: 3-(azepan-1-ium-1-ylmethyl)-4-keto-2-methyl-1H-quinoline-6-carboxylic acid ethyl ester Formula: C20H27N2O3+ MolecularWeight: 343.43998

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC2=C(C=C1)NC(=C(C2=O)C[NH+]3CCCCCC3)C

Isomeric SMILES

CCOC(=O)C1=CC2=C(C=C1)NC(=C(C2=O)C[NH+]3CCCCCC3)C

InChI

InChI=1S/C20H26N2O3/c1-3-25-20(24)15-8-9-18-16(12-15)19(23)17(14(2)21-18)13-22-10-6-4-5-7-11-22/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,21,23)/p+1