[(2S)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

Systemtic Name: [(2S)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate Openeye Name: [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate CAS Name: 2,3-dihydro-1,4-benzodioxin-6-carboxylic acid [(2S)-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)propan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate Traditional Name: 2,3-dihydro-1,4-benzodioxin-6-carboxylic acid [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-ethyl] ester Formula: C23H29N2O4+ MolecularWeight: 397.48736

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC4=C(C=C3)OCCO4

Isomeric SMILES

C[C@@H](CN1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC4=C(C=C3)OCCO4

InChI

InChI=1S/C23H28N2O4/c1-18(29-23(26)20-7-8-21-22(15-20)28-14-13-27-21)16-24-9-11-25(12-10-24)17-19-5-3-2-4-6-19/h2-8,15,18H,9-14,16-17H2,1H3/p+1/t18-/m0/s1