methyl 4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbonylbenzoate

Systemtic Name: methyl 4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)carbonylbenzoate Openeye Name: methyl 4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoate CAS Name: 4-[oxo-[4-(4-pyridin-1-iumyl)-1-piperazinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoate Traditional Name: 4-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzoic acid methyl ester Formula: C18H20N3O3+ MolecularWeight: 326.3697

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=[NH+]C=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C(=O)N2CCN(CC2)C3=CC=[NH+]C=C3

InChI

InChI=1S/C18H19N3O3/c1-24-18(23)15-4-2-14(3-5-15)17(22)21-12-10-20(11-13-21)16-6-8-19-9-7-16/h2-9H,10-13H2,1H3/p+1