tert-butyl 2-[2-(4-carbamimidoyl-2-phenyl-piperazin-1-yl)-1-methyl-piperidin-1-ium-1-yl]ethanoate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: tert-butyl 2-[2-(4-carbamimidoyl-2-phenyl-piperazin-1-yl)-1-methyl-piperidin-1-ium-1-yl]ethanoate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: tert-butyl 2-[2-(4-carbamimidoyl-2-phenyl-piperazin-1-yl)-1-methyl-piperidin-1-ium-1-yl]acetate; 2,2,2-trifluoroacetate CAS Name: 2-[2-(4-carbamimidoyl-2-phenyl-1-piperazinyl)-1-methyl-1-piperidin-1-iumyl]acetic acid tert-butyl ester; 2,2,2-trifluoroacetate IUPAC Name: tert-butyl 2-[2-(4-carbamimidoyl-2-phenylpiperazin-1-yl)-1-methylpiperidin-1-ium-1-yl]acetate; 2,2,2-trifluoroacetate Traditional Name: 2-[2-(4-amidino-2-phenyl-piperazino)-1-methyl-piperidin-1-ium-1-yl]acetic acid tert-butyl ester; 2,2,2-trifluoroacetate Formula: C25H38F3N5O4 MolecularWeight: 529.59553

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C[N+]1(CCCCC1N2CCN(CC2C3=CC=CC=C3)C(=N)N)C.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)C[N+]1(CCCCC1N2CCN(CC2C3=CC=CC=C3)C(=N)N)C.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C23H38N5O2.C2HF3O2/c1-23(2,3)30-21(29)17-28(4)15-9-8-12-20(28)27-14-13-26(22(24)25)16-19(27)18-10-6-5-7-11-18;3-2(4,5)1(6)7/h5-7,10-11,19-20H,8-9,12-17H2,1-4H3,(H3,24,25);(H,6,7)/q+1;/p-1