tert-butyl 1-[[4-(6-chloranylnaphthalen-2-yl)sulfonyl-2-oxidanylidene-piperazin-1-yl]-(cyanomethyl)amino]piperidin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 1-[[4-(6-chloranylnaphthalen-2-yl)sulfonyl-2-oxidanylidene-piperazin-1-yl]-(cyanomethyl)amino]piperidin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-[[4-[(6-chloro-2-naphthyl)sulfonyl]-2-oxo-piperazin-1-yl]-(cyanomethyl)amino]piperidin-1-ium-1-carboxylate CAS Name: 1-[[4-[(6-chloro-2-naphthalenyl)sulfonyl]-2-oxo-1-piperazinyl]-(cyanomethyl)amino]-1-piperidin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(cyanomethyl)amino]piperidin-1-ium-1-carboxylate Traditional Name: 1-[[4-[(6-chloro-2-naphthyl)sulfonyl]-2-keto-piperazino]-(cyanomethyl)amino]piperidin-1-ium-1-carboxylic acid tert-butyl ester Formula: C26H33ClN5O5S+ MolecularWeight: 563.08872

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCCCC1)N(CC#N)N2CCN(CC2=O)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCCCC1)N(CC#N)N2CCN(CC2=O)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl

InChI

InChI=1S/C26H33ClN5O5S/c1-26(2,3)37-25(34)32(15-5-4-6-16-32)31(12-11-28)30-14-13-29(19-24(30)33)38(35,36)23-10-8-20-17-22(27)9-7-21(20)18-23/h7-10,17-18H,4-6,12-16,19H2,1-3H3/q+1