5-[(1S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]furan-2-carboxylate

Systemtic Name: 5-[(1S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]furan-2-carboxylate Openeye Name: 5-[(1S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]furan-2-carboxylate CAS Name: 5-[(1S)-1-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]ethyl]-2-furancarboxylate IUPAC Name: 5-[(1S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]furan-2-carboxylate Traditional Name: 5-[(1S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]-2-furoate Formula: C16H20N3O3+ MolecularWeight: 302.3483

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(O1)C(=O)[O-])[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

C[C@@H](C1=CC=C(O1)C(=O)[O-])[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C16H19N3O3/c1-12(13-5-6-14(22-13)16(20)21)18-8-10-19(11-9-18)15-4-2-3-7-17-15/h2-7,12H,8-11H2,1H3,(H,20,21)/p+1/t12-/m0/s1