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

Systemtic Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(2-thienylmethyl)piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(2-thenyl)piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C20H27N2O3S+ MolecularWeight: 375.50498

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCN(C(C2)CCO)CC3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCN([C@H](C2)CCO)CC3=CC=CS3

InChI

InChI=1S/C20H26N2O3S/c1-25-20(24)17-6-4-16(5-7-17)13-21-9-10-22(18(14-21)8-11-23)15-19-3-2-12-26-19/h2-7,12,18,23H,8-11,13-15H2,1H3/p+1/t18-/m0/s1