(3,5-dimethylpiperidin-1-yl)-[3-nitro-4-(pyridin-1-ium-3-ylmethylsulfanyl)phenyl]methanone

Systemtic Name: (3,5-dimethylpiperidin-1-yl)-[3-nitro-4-(pyridin-1-ium-3-ylmethylsulfanyl)phenyl]methanone Openeye Name: (3,5-dimethyl-1-piperidyl)-[3-nitro-4-(pyridin-1-ium-3-ylmethylsulfanyl)phenyl]methanone CAS Name: (3,5-dimethyl-1-piperidinyl)-[3-nitro-4-(3-pyridin-1-iumylmethylthio)phenyl]methanone IUPAC Name: (3,5-dimethylpiperidin-1-yl)-[3-nitro-4-(pyridin-1-ium-3-ylmethylsulfanyl)phenyl]methanone Traditional Name: (3,5-dimethylpiperidino)-[3-nitro-4-(pyridin-1-ium-3-ylmethylthio)phenyl]methanone Formula: C20H24N3O3S+ MolecularWeight: 386.48786

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C(=O)C2=CC(=C(C=C2)SCC3=C[NH+]=CC=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1CC(CN(C1)C(=O)C2=CC(=C(C=C2)SCC3=C[NH+]=CC=C3)[N+](=O)[O-])C

InChI

InChI=1S/C20H23N3O3S/c1-14-8-15(2)12-22(11-14)20(24)17-5-6-19(18(9-17)23(25)26)27-13-16-4-3-7-21-10-16/h3-7,9-10,14-15H,8,11-13H2,1-2H3/p+1