methyl 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoate

Systemtic Name: methyl 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanoate Openeye Name: methyl 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetate CAS Name: 2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetate Traditional Name: 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetic acid methyl ester Formula: C12H19N3O2+2 MolecularWeight: 237.29816

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C[NH+]1CCN(CC1)C2=CC=CC=[NH+]2

Isomeric SMILES

COC(=O)C[NH+]1CCN(CC1)C2=CC=CC=[NH+]2

InChI

InChI=1S/C12H17N3O2/c1-17-12(16)10-14-6-8-15(9-7-14)11-4-2-3-5-13-11/h2-5H,6-10H2,1H3/p+2