methyl 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate

Systemtic Name: methyl 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Openeye Name: methyl 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 3-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Traditional Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]benzoic acid methyl ester Formula: C18H23N3O2+2 MolecularWeight: 313.39412

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N3O2/c1-23-18(22)16-6-4-5-15(13-16)14-20-9-11-21(12-10-20)17-7-2-3-8-19-17/h2-8,13H,9-12,14H2,1H3/p+2