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

Systemtic Name: ethyl 3-(azepan-1-ium-1-ylmethyl)-6-(dimethylamino)-4-oxidanylidene-1H-quinoline-2-carboxylate Openeye Name: ethyl 3-(azepan-1-ium-1-ylmethyl)-6-(dimethylamino)-4-oxo-1H-quinoline-2-carboxylate CAS Name: 3-(1-azepan-1-iumylmethyl)-6-(dimethylamino)-4-oxo-1H-quinoline-2-carboxylic acid ethyl ester IUPAC Name: ethyl 3-(azepan-1-ium-1-ylmethyl)-6-(dimethylamino)-4-oxo-1H-quinoline-2-carboxylate Traditional Name: 3-(azepan-1-ium-1-ylmethyl)-6-(dimethylamino)-4-keto-1H-quinoline-2-carboxylic acid ethyl ester Formula: C21H30N3O3+ MolecularWeight: 372.4812

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=O)C2=C(N1)C=CC(=C2)N(C)C)C[NH+]3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=C(C(=O)C2=C(N1)C=CC(=C2)N(C)C)C[NH+]3CCCCCC3

InChI

InChI=1S/C21H29N3O3/c1-4-27-21(26)19-17(14-24-11-7-5-6-8-12-24)20(25)16-13-15(23(2)3)9-10-18(16)22-19/h9-10,13H,4-8,11-12,14H2,1-3H3,(H,22,25)/p+1