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

Systemtic Name: propyl 3-(azepan-1-ium-1-ylmethyl)-2-methyl-4-oxidanylidene-1H-quinoline-6-carboxylate Openeye Name: propyl 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 propyl ester IUPAC Name: propyl 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 propyl ester Formula: C21H29N2O3+ MolecularWeight: 357.46656

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O3/c1-3-12-26-21(25)16-8-9-19-17(13-16)20(24)18(15(2)22-19)14-23-10-6-4-5-7-11-23/h8-9,13H,3-7,10-12,14H2,1-2H3,(H,22,24)/p+1