methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-propan-2-yl-piperazin-4-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-propan-2-yl-piperazin-4-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-isopropyl-piperazin-4-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-propan-2-yl-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-propan-2-ylpiperazin-4-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-isopropyl-piperazin-4-ium-1-yl]methyl]benzoic acid methyl ester Formula: C18H29N2O3+ MolecularWeight: 321.43446

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CCN(CC1CCO)CC2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

CC(C)[NH+]1CCN(C[C@@H]1CCO)CC2=CC=C(C=C2)C(=O)OC

InChI

InChI=1S/C18H28N2O3/c1-14(2)20-10-9-19(13-17(20)8-11-21)12-15-4-6-16(7-5-15)18(22)23-3/h4-7,14,17,21H,8-13H2,1-3H3/p+1/t17-/m0/s1