benzenesulfonate; tert-butyl 4-[(1-prop-2-ynylpyridin-1-ium-2-yl)methyl]piperazine-1-carboxylate

Systemtic Name: benzenesulfonate; tert-butyl 4-[(1-prop-2-ynylpyridin-1-ium-2-yl)methyl]piperazine-1-carboxylate Openeye Name: benzenesulfonate; tert-butyl 4-[(1-prop-2-ynylpyridin-1-ium-2-yl)methyl]piperazine-1-carboxylate CAS Name: benzenesulfonate; 4-[(1-prop-2-ynyl-2-pyridin-1-iumyl)methyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: benzenesulfonate; tert-butyl 4-[(1-prop-2-ynylpyridin-1-ium-2-yl)methyl]piperazine-1-carboxylate Traditional Name: 4-[(1-propargylpyridin-1-ium-2-yl)methyl]piperazine-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)N1CCN(CC1)CC2=CC=CC=[N+]2CC#C.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=CC=[N+]2CC#C.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

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