methyl 2-[2-(2-azanylethyl)-1-cyclohexylcarbonyl-4-(2-methoxyphenyl)piperazin-1-ium-1-yl]benzoate

Systemtic Name: methyl 2-[2-(2-azanylethyl)-1-cyclohexylcarbonyl-4-(2-methoxyphenyl)piperazin-1-ium-1-yl]benzoate Openeye Name: methyl 2-[2-(2-aminoethyl)-1-(cyclohexanecarbonyl)-4-(2-methoxyphenyl)piperazin-1-ium-1-yl]benzoate CAS Name: 2-[2-(2-aminoethyl)-1-[cyclohexyl(oxo)methyl]-4-(2-methoxyphenyl)-1-piperazin-1-iumyl]benzoic acid methyl ester IUPAC Name: methyl 2-[2-(2-aminoethyl)-1-(cyclohexanecarbonyl)-4-(2-methoxyphenyl)piperazin-1-ium-1-yl]benzoate Traditional Name: 2-[2-(2-aminoethyl)-1-(cyclohexanecarbonyl)-4-(2-methoxyphenyl)piperazin-1-ium-1-yl]benzoic acid methyl ester Formula: C28H38N3O4+ MolecularWeight: 480.61902

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CC[N+](C(C2)CCN)(C3=CC=CC=C3C(=O)OC)C(=O)C4CCCCC4

Isomeric SMILES

COC1=CC=CC=C1N2CC[N+](C(C2)CCN)(C3=CC=CC=C3C(=O)OC)C(=O)C4CCCCC4

InChI

InChI=1S/C28H38N3O4/c1-34-26-15-9-7-13-24(26)30-18-19-31(22(20-30)16-17-29,27(32)21-10-4-3-5-11-21)25-14-8-6-12-23(25)28(33)35-2/h6-9,12-15,21-22H,3-5,10-11,16-20,29H2,1-2H3/q+1