tert-butyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-methyl-piperidin-1-ium-1-yl]ethanoate iodide

Systemtic Name: tert-butyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-methyl-piperidin-1-ium-1-yl]ethanoate iodide Openeye Name: tert-butyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-methyl-piperidin-1-ium-1-yl]acetate iodide CAS Name: 2-[4-[4-(4-carbamimidoylphenyl)-1-piperazinyl]-1-methyl-1-piperidin-1-iumyl]acetic acid tert-butyl ester iodide IUPAC Name: tert-butyl 2-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-methylpiperidin-1-ium-1-yl]acetate iodide Traditional Name: 2-[4-[4-(4-amidinophenyl)piperazino]-1-methyl-piperidin-1-ium-1-yl]acetic acid tert-butyl ester iodide Formula: C23H38IN5O2 MolecularWeight: 543.48459

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C[N+]1(CCC(CC1)N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)C.[I-]

Isomeric SMILES

CC(C)(C)OC(=O)C[N+]1(CCC(CC1)N2CCN(CC2)C3=CC=C(C=C3)C(=N)N)C.[I-]

InChI

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