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

Systemtic Name: methyl 4-[[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]-1-piperidyl]methyl]benzoate CAS Name: 4-[[(3S)-3-[4-(2-methylphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-[4-(o-tolyl)piperazin-1-ium-1-yl]piperidino]methyl]benzoic acid methyl ester Formula: C25H34N3O2+ MolecularWeight: 408.55636

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CC[NH+](CC2)C3CCCN(C3)CC4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CC1=CC=CC=C1N2CC[NH+](CC2)[C@H]3CCCN(C3)CC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C25H33N3O2/c1-20-6-3-4-8-24(20)28-16-14-27(15-17-28)23-7-5-13-26(19-23)18-21-9-11-22(12-10-21)25(29)30-2/h3-4,6,8-12,23H,5,7,13-19H2,1-2H3/p+1/t23-/m0/s1