methyl 4-[[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-[4-(2-methoxyphenyl)piperazino]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C25H34N3O3+ MolecularWeight: 424.55576

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CCN(CC2)C3CCC[NH+](C3)CC4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

COC1=CC=CC=C1N2CCN(CC2)[C@H]3CCC[NH+](C3)CC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C25H33N3O3/c1-30-24-8-4-3-7-23(24)28-16-14-27(15-17-28)22-6-5-13-26(19-22)18-20-9-11-21(12-10-20)25(29)31-2/h3-4,7-12,22H,5-6,13-19H2,1-2H3/p+1/t22-/m0/s1