N-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-nitro-4-phenylsulfanyl-benzamide

Systemtic Name: N-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-nitro-4-phenylsulfanyl-benzamide Openeye Name: 3-nitro-4-phenylsulfanyl-N-[(3S)-quinuclidin-1-ium-3-yl]benzamide CAS Name: N-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-nitro-4-(phenylthio)benzamide IUPAC Name: N-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-nitro-4-phenylsulfanylbenzamide Traditional Name: 3-nitro-4-(phenylthio)-N-[(3S)-quinuclidin-1-ium-3-yl]benzamide Formula: C20H22N3O3S+ MolecularWeight: 384.47198

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+]2CCC1C(C2)NC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1C[NH+]2CCC1[C@@H](C2)NC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O3S/c24-20(21-17-13-22-10-8-14(17)9-11-22)15-6-7-19(18(12-15)23(25)26)27-16-4-2-1-3-5-16/h1-7,12,14,17H,8-11,13H2,(H,21,24)/p+1/t17-/m1/s1