tert-butyl 2-[2-(4-carbamimidoyl-2-phenyl-piperazin-1-yl)-1-(phenylmethyl)piperidin-1-ium-1-yl]ethanoate

Systemtic Name: tert-butyl 2-[2-(4-carbamimidoyl-2-phenyl-piperazin-1-yl)-1-(phenylmethyl)piperidin-1-ium-1-yl]ethanoate Openeye Name: tert-butyl 2-[1-benzyl-2-(4-carbamimidoyl-2-phenyl-piperazin-1-yl)piperidin-1-ium-1-yl]acetate CAS Name: 2-[2-(4-carbamimidoyl-2-phenyl-1-piperazinyl)-1-(phenylmethyl)-1-piperidin-1-iumyl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[1-benzyl-2-(4-carbamimidoyl-2-phenylpiperazin-1-yl)piperidin-1-ium-1-yl]acetate Traditional Name: 2-[2-(4-amidino-2-phenyl-piperazino)-1-benzyl-piperidin-1-ium-1-yl]acetic acid tert-butyl ester Formula: C29H42N5O2+ MolecularWeight: 492.67608

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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)CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)C[N+]1(CCCCC1N2CCN(CC2C3=CC=CC=C3)C(=N)N)CC4=CC=CC=C4

InChI

InChI=1S/C29H42N5O2/c1-29(2,3)36-27(35)22-34(21-23-12-6-4-7-13-23)19-11-10-16-26(34)33-18-17-32(28(30)31)20-25(33)24-14-8-5-9-15-24/h4-9,12-15,25-26H,10-11,16-22H2,1-3H3,(H3,30,31)/q+1