tert-butyl 2-ethyl-2-(2-methoxyethylamino)-1,4-bis(phenylmethyl)piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 2-ethyl-2-(2-methoxyethylamino)-1,4-bis(phenylmethyl)piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 1,4-dibenzyl-2-ethyl-2-(2-methoxyethylamino)piperazin-1-ium-1-carboxylate CAS Name: 2-ethyl-2-(2-methoxyethylamino)-1,4-bis(phenylmethyl)-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1,4-dibenzyl-2-ethyl-2-(2-methoxyethylamino)piperazin-1-ium-1-carboxylate Traditional Name: 1,4-dibenzyl-2-ethyl-2-(2-methoxyethylamino)piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C28H42N3O3+ MolecularWeight: 468.65138

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CN(CC[N+]1(CC2=CC=CC=C2)C(=O)OC(C)(C)C)CC3=CC=CC=C3)NCCOC

Isomeric SMILES

CCC1(CN(CC[N+]1(CC2=CC=CC=C2)C(=O)OC(C)(C)C)CC3=CC=CC=C3)NCCOC

InChI

InChI=1S/C28H42N3O3/c1-6-28(29-17-20-33-5)23-30(21-24-13-9-7-10-14-24)18-19-31(28,26(32)34-27(2,3)4)22-25-15-11-8-12-16-25/h7-16,29H,6,17-23H2,1-5H3/q+1