methyl 4-[[2-(azocan-1-yl)pyridin-1-ium-3-yl]methylamino]-4-oxidanylidene-butanoate

Systemtic Name: methyl 4-[[2-(azocan-1-yl)pyridin-1-ium-3-yl]methylamino]-4-oxidanylidene-butanoate Openeye Name: methyl 4-[[2-(azocan-1-yl)pyridin-1-ium-3-yl]methylamino]-4-oxo-butanoate CAS Name: 4-[[2-(1-azocanyl)-3-pyridin-1-iumyl]methylamino]-4-oxobutanoic acid methyl ester IUPAC Name: methyl 4-[[2-(azocan-1-yl)pyridin-1-ium-3-yl]methylamino]-4-oxobutanoate Traditional Name: 4-[[2-(azocan-1-yl)pyridin-1-ium-3-yl]methylamino]-4-keto-butyric acid methyl ester Formula: C18H28N3O3+ MolecularWeight: 334.43322

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(=O)NCC1=C([NH+]=CC=C1)N2CCCCCCC2

Isomeric SMILES

COC(=O)CCC(=O)NCC1=C([NH+]=CC=C1)N2CCCCCCC2

InChI

InChI=1S/C18H27N3O3/c1-24-17(23)10-9-16(22)20-14-15-8-7-11-19-18(15)21-12-5-3-2-4-6-13-21/h7-8,11H,2-6,9-10,12-14H2,1H3,(H,20,22)/p+1