benzenesulfonate; tert-butyl 4-prop-2-ynyl-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-carboxylate

Systemtic Name: benzenesulfonate; tert-butyl 4-prop-2-ynyl-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-carboxylate Openeye Name: benzenesulfonate; tert-butyl 4-prop-2-ynyl-4-(2-pyridylmethyl)piperazin-4-ium-1-carboxylate CAS Name: benzenesulfonate; 4-prop-2-ynyl-4-(2-pyridinylmethyl)-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: benzenesulfonate; tert-butyl 4-prop-2-ynyl-4-(pyridin-2-ylmethyl)piperazin-4-ium-1-carboxylate Traditional Name: 4-propargyl-4-(2-pyridylmethyl)piperazin-4-ium-1-carboxylic acid tert-butyl ester besylate Formula: C24H31N3O5S MolecularWeight: 473.58504

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[N+](CC1)(CC#C)CC2=CC=CC=N2.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[N+](CC1)(CC#C)CC2=CC=CC=N2.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C18H26N3O2.C6H6O3S/c1-5-12-21(15-16-8-6-7-9-19-16)13-10-20(11-14-21)17(22)23-18(2,3)4;7-10(8,9)6-4-2-1-3-5-6/h1,6-9H,10-15H2,2-4H3;1-5H,(H,7,8,9)/q+1;/p-1