propan-2-yl 2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate

Systemtic Name: propan-2-yl 2-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate Openeye Name: isopropyl 2-(4-benzylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate CAS Name: 2-[4-(phenylmethyl)-1-piperazin-4-iumyl]-3-pyridin-1-iumcarboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 2-(4-benzylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate Traditional Name: 2-(4-benzylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylic acid isopropyl ester Formula: C20H27N3O2+2 MolecularWeight: 341.44728

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O2/c1-16(2)25-20(24)18-9-6-10-21-19(18)23-13-11-22(12-14-23)15-17-7-4-3-5-8-17/h3-10,16H,11-15H2,1-2H3/p+2