methyl 4-[[(3R)-3-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3R)-3-[3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3R)-3-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3R)-3-[3-oxo-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]propyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3R)-3-[3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propyl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3R)-3-[3-keto-3-(4-pyridin-1-ium-2-ylpiperazino)propyl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C26H36N4O3+2 MolecularWeight: 452.58904

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC(C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)CCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C26H34N4O3/c1-33-26(32)23-10-7-22(8-11-23)20-28-14-4-5-21(19-28)9-12-25(31)30-17-15-29(16-18-30)24-6-2-3-13-27-24/h2-3,6-8,10-11,13,21H,4-5,9,12,14-20H2,1H3/p+2/t21-/m1/s1