[(2R)-1-pyren-1-ylpropan-2-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide

Systemtic Name: [(2R)-1-pyren-1-ylpropan-2-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide Openeye Name: [(1R)-1-methyl-2-pyren-1-yl-ethyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide CAS Name: 4,4-dimethyl-1-piperazin-4-iumcarboxylic acid [(2R)-1-(1-pyrenyl)propan-2-yl] ester iodide IUPAC Name: [(2R)-1-pyren-1-ylpropan-2-yl] 4,4-dimethylpiperazin-4-ium-1-carboxylate iodide Traditional Name: 4,4-dimethylpiperazin-4-ium-1-carboxylic acid [(1R)-1-methyl-2-pyren-1-yl-ethyl] ester iodide Formula: C26H29IN2O2 MolecularWeight: 528.42513

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)OC(=O)N5CC[N+](CC5)(C)C.[I-]

Isomeric SMILES

C[C@H](CC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)OC(=O)N5CC[N+](CC5)(C)C.[I-]

InChI

InChI=1S/C26H29N2O2.HI/c1-18(30-26(29)27-13-15-28(2,3)16-14-27)17-22-10-9-21-8-7-19-5-4-6-20-11-12-23(22)25(21)24(19)20;/h4-12,18H,13-17H2,1-3H3;1H/q+1;/p-1/t18-;/m1./s1