5-[(1S)-1-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]furan-2-carboxylate

Systemtic Name: 5-[(1S)-1-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]furan-2-carboxylate Openeye Name: 5-[(1S)-1-[4-(m-tolyl)piperazin-1-ium-1-yl]ethyl]furan-2-carboxylate CAS Name: 5-[(1S)-1-[4-(3-methylphenyl)-1-piperazin-1-iumyl]ethyl]-2-furancarboxylate IUPAC Name: 5-[(1S)-1-[4-(3-methylphenyl)piperazin-1-ium-1-yl]ethyl]furan-2-carboxylate Traditional Name: 5-[(1S)-1-[4-(m-tolyl)piperazin-1-ium-1-yl]ethyl]-2-furoate Formula: C18H22N2O3 MolecularWeight: 314.37888

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2CC[NH+](CC2)C(C)C3=CC=C(O3)C(=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)N2CC[NH+](CC2)[C@@H](C)C3=CC=C(O3)C(=O)[O-]

InChI

InChI=1S/C18H22N2O3/c1-13-4-3-5-15(12-13)20-10-8-19(9-11-20)14(2)16-6-7-17(23-16)18(21)22/h3-7,12,14H,8-11H2,1-2H3,(H,21,22)/t14-/m0/s1