methyl 3-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethyl]benzoate

Systemtic Name: methyl 3-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethyl]benzoate Openeye Name: methyl 3-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]benzoate CAS Name: 3-[2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethyl]benzoic acid methyl ester IUPAC Name: methyl 3-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]benzoate Traditional Name: 3-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]benzoic acid methyl ester Formula: C21H27N2O2+ MolecularWeight: 339.45128

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CC[NH+]2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CC[NH+]2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H26N2O2/c1-25-21(24)20-9-5-8-18(16-20)10-11-22-12-14-23(15-13-22)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3/p+1