methyl 4-[[4-[3-(4-ethylpiperazin-1-yl)-3-oxidanylidene-propyl]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[4-[3-(4-ethylpiperazin-1-yl)-3-oxidanylidene-propyl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[4-[3-(4-ethylpiperazin-1-yl)-3-oxo-propyl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[4-[3-(4-ethylpiperazino)-3-keto-propyl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C23H36N3O3+ MolecularWeight: 402.55024

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C(=O)CCC2CC[NH+](CC2)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CCN1CCN(CC1)C(=O)CCC2CC[NH+](CC2)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C23H35N3O3/c1-3-24-14-16-26(17-15-24)22(27)9-6-19-10-12-25(13-11-19)18-20-4-7-21(8-5-20)23(28)29-2/h4-5,7-8,19H,3,6,9-18H2,1-2H3/p+1