methyl 6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate

Systemtic Name: methyl 6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate Openeye Name: methyl 6-(4-benzylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate CAS Name: 6-[4-(phenylmethyl)-1-piperazin-4-iumyl]-3-pyridin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 6-(4-benzylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate Traditional Name: 6-(4-benzylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylic acid methyl ester Formula: C18H23N3O2+2 MolecularWeight: 313.39412

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C[NH+]=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C[NH+]=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

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