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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(O1)C(=O)[O-])C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC1=C(C=C(O1)C(=O)[O-])C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

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