tert-butyl 4-(4-bromanylisoquinolin-1-yl)-1-[5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 4-(4-bromanylisoquinolin-1-yl)-1-[5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate Openeye Name: tert-butyl 4-(4-bromo-1-isoquinolyl)-1-[5-(thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate CAS Name: 4-(4-bromo-1-isoquinolinyl)-1-[5-[oxo(3-thiazolidinyl)methyl]-3-pyrrolidinyl]-1-piperazin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(4-bromoisoquinolin-1-yl)-1-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylate Traditional Name: 4-(4-bromo-1-isoquinolyl)-1-[5-(thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-ium-1-carboxylic acid tert-butyl ester Formula: C26H35BrN5O3S+ MolecularWeight: 577.5568

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCN(CC1)C2=NC=C(C3=CC=CC=C32)Br)C4CC(NC4)C(=O)N5CCSC5

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCN(CC1)C2=NC=C(C3=CC=CC=C32)Br)C4CC(NC4)C(=O)N5CCSC5

InChI

InChI=1S/C26H35BrN5O3S/c1-26(2,3)35-25(34)32(18-14-22(28-15-18)24(33)31-10-13-36-17-31)11-8-30(9-12-32)23-20-7-5-4-6-19(20)21(27)16-29-23/h4-7,16,18,22,28H,8-15,17H2,1-3H3/q+1