tert-butyl 4-[(S)-(5-bromanylthiophen-2-yl)-(2-hydroxyphenyl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[(S)-(5-bromanylthiophen-2-yl)-(2-hydroxyphenyl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[(S)-(5-bromo-2-thienyl)-(2-hydroxyphenyl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(S)-(5-bromo-2-thiophenyl)-(2-hydroxyphenyl)methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(S)-(5-bromothiophen-2-yl)-(2-hydroxyphenyl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(S)-(5-bromo-2-thienyl)-(2-hydroxyphenyl)methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C20H26BrN2O3S+ MolecularWeight: 454.40104

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC[NH+](CC1)C(C2=CC=CC=C2O)C3=CC=C(S3)Br

Isomeric SMILES

CC(C)(C)OC(=O)N1CC[NH+](CC1)[C@@H](C2=CC=CC=C2O)C3=CC=C(S3)Br

InChI

InChI=1S/C20H25BrN2O3S/c1-20(2,3)26-19(25)23-12-10-22(11-13-23)18(16-8-9-17(21)27-16)14-6-4-5-7-15(14)24/h4-9,18,24H,10-13H2,1-3H3/p+1/t18-/m0/s1