tert-butyl 2-carbamothioyl-3-(cyclohexylmethyl)-4-oxidanyl-1-[1-(phenylmethyl)piperidin-4-yl]pyrrolidin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 2-carbamothioyl-3-(cyclohexylmethyl)-4-oxidanyl-1-[1-(phenylmethyl)piperidin-4-yl]pyrrolidin-1-ium-1-carboxylate Openeye Name: tert-butyl 1-(1-benzyl-4-piperidyl)-2-carbamothioyl-3-(cyclohexylmethyl)-4-hydroxy-pyrrolidin-1-ium-1-carboxylate CAS Name: 2-carbamothioyl-3-(cyclohexylmethyl)-4-hydroxy-1-[1-(phenylmethyl)-4-piperidinyl]-1-pyrrolidin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-(1-benzylpiperidin-4-yl)-2-carbamothioyl-3-(cyclohexylmethyl)-4-hydroxypyrrolidin-1-ium-1-carboxylate Traditional Name: 1-(1-benzyl-4-piperidyl)-3-(cyclohexylmethyl)-4-hydroxy-2-thiocarbamoyl-pyrrolidin-1-ium-1-carboxylic acid tert-butyl ester Formula: C29H46N3O3S+ MolecularWeight: 516.75884

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CC(C(C1C(=S)N)CC2CCCCC2)O)C3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CC(C(C1C(=S)N)CC2CCCCC2)O)C3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C29H45N3O3S/c1-29(2,3)35-28(34)32(23-14-16-31(17-15-23)19-22-12-8-5-9-13-22)20-25(33)24(26(32)27(30)36)18-21-10-6-4-7-11-21/h5,8-9,12-13,21,23-26,33H,4,6-7,10-11,14-20H2,1-3H3,(H-,30,36)/p+1