2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl adamantane-1-carboxylate

Systemtic Name: 2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl adamantane-1-carboxylate Openeye Name: 2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]ethyl adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid 2-(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)ethyl ester IUPAC Name: 2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid 2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]ethyl ester Formula: C21H31N2O4S2+ MolecularWeight: 439.61184

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCOC(=O)C23CC4CC(C2)CC(C4)C3)S(=O)(=O)C5=CC=CS5

Isomeric SMILES

C1CN(CC[NH+]1CCOC(=O)C23CC4CC(C2)CC(C4)C3)S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C21H30N2O4S2/c24-20(21-13-16-10-17(14-21)12-18(11-16)15-21)27-8-7-22-3-5-23(6-4-22)29(25,26)19-2-1-9-28-19/h1-2,9,16-18H,3-8,10-15H2/p+1