(2S)-1-(cyclohexylcarbamothioyl)-1-propyl-3-pyridin-3-yl-pyrrolidin-1-ium-2-carboxylate

Systemtic Name: (2S)-1-(cyclohexylcarbamothioyl)-1-propyl-3-pyridin-3-yl-pyrrolidin-1-ium-2-carboxylate Openeye Name: (2S)-1-(cyclohexylcarbamothioyl)-1-propyl-3-(3-pyridyl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S)-1-[(cyclohexylamino)-sulfanylidenemethyl]-1-propyl-3-(3-pyridinyl)-2-pyrrolidin-1-iumcarboxylate IUPAC Name: (2S)-1-(cyclohexylcarbamothioyl)-1-propyl-3-pyridin-3-ylpyrrolidin-1-ium-2-carboxylate Traditional Name: (2S)-1-(cyclohexylthiocarbamoyl)-1-propyl-3-(3-pyridyl)pyrrolidin-1-ium-2-carboxylate Formula: C20H29N3O2S MolecularWeight: 375.52816

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CCC(C1C(=O)[O-])C2=CN=CC=C2)C(=S)NC3CCCCC3

Isomeric SMILES

CCC[N+]1(CCC([C@H]1C(=O)[O-])C2=CN=CC=C2)C(=S)NC3CCCCC3

InChI

InChI=1S/C20H29N3O2S/c1-2-12-23(20(26)22-16-8-4-3-5-9-16)13-10-17(18(23)19(24)25)15-7-6-11-21-14-15/h6-7,11,14,16-18H,2-5,8-10,12-13H2,1H3,(H-,22,24,25,26)/t17?,18-,23?/m0/s1