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

Systemtic Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(3-thienylmethyl)piperazin-4-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(2-hydroxyethyl)-4-(3-thenyl)piperazin-4-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)CN2CC[NH+](C(C2)CCO)CC3=CSC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2CC[NH+]([C@H](C2)CCO)CC3=CSC=C3

InChI

InChI=1S/C20H26N2O3S/c1-25-20(24)18-4-2-16(3-5-18)12-21-8-9-22(19(14-21)6-10-23)13-17-7-11-26-15-17/h2-5,7,11,15,19,23H,6,8-10,12-14H2,1H3/p+1/t19-/m0/s1