[4-(cyanomethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-methyl-oxidanyl-(3-piperazin-1-ylpropyl)azanium

Systemtic Name: [4-(cyanomethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-methyl-oxidanyl-(3-piperazin-1-ylpropyl)azanium Openeye Name: [3-tert-butoxycarbonyl-4-(cyanomethyl)phenyl]-hydroxy-methyl-(3-piperazin-1-ylpropyl)ammonium CAS Name: [4-(cyanomethyl)-3-[(2-methylpropan-2-yl)oxy-oxomethyl]phenyl]-hydroxy-methyl-[3-(1-piperazinyl)propyl]ammonium IUPAC Name: [4-(cyanomethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-hydroxy-methyl-(3-piperazin-1-ylpropyl)azanium Traditional Name: [3-tert-butoxycarbonyl-4-(cyanomethyl)phenyl]-hydroxy-methyl-(3-piperazinopropyl)ammonium Formula: C21H33N4O3+ MolecularWeight: 389.51172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=C(C=CC(=C1)[N+](C)(CCCN2CCNCC2)O)CC#N

Isomeric SMILES

CC(C)(C)OC(=O)C1=C(C=CC(=C1)[N+](C)(CCCN2CCNCC2)O)CC#N

InChI

InChI=1S/C21H33N4O3/c1-21(2,3)28-20(26)19-16-18(7-6-17(19)8-9-22)25(4,27)15-5-12-24-13-10-23-11-14-24/h6-7,16,23,27H,5,8,10-15H2,1-4H3/q+1